Research chemical
CAS Number: 845781-45-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2759975
Exact Mass
252.082016
InChIKey
LXLYZUSDVYWANU-UHFFFAOYSA-N
IUPAC Name
3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoic acid
SMILES String
CSc1ccc(C(=O)CC(C)CC(=O)O)cc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid is identified by CAS 845781-45-5, with molecular formula C13H16O3S, molecular weight 252.33, InChIKey LXLYZUSDVYWANU-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
17
H-bond acceptors
3
H-bond donors
1
Rotatable bonds
6
Ring count
1
Aromatic rings
1
Topological polar surface area
54.37 Ų
Computed LogP
3.09
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
other structure rule
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
No
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid (CAS 845781-45-5) is maintained as a commercial cas reference with formula C13H16O3S, molecular weight 252. 33 g/mol, PubChem CID 2759975.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.