7-benzylsulfanyl-3,4-dimethylchromen-2-one

C18H16O2S — CID 11843153

IUPAC7-benzylsulfanyl-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(SCc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H16O2S/c1-12-13(2)18(19)20-17-10-15(8-9-16(12)17)21-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyYJZLXODQEGYXSS-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.70
Rot. Bonds3

About 7-benzylsulfanyl-3,4-dimethylchromen-2-one

7-benzylsulfanyl-3,4-dimethylchromen-2-one (PubChem CID 11843153) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 7-benzylsulfanyl-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-benzylsulfanyl-3,4-dimethylchromen-2-one
PubChem CID11843153
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name7-benzylsulfanyl-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(SCc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H16O2S/c1-12-13(2)18(19)20-17-10-15(8-9-16(12)17)21-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyYJZLXODQEGYXSS-UHFFFAOYSA-N
XLogP4.70
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-3,4-dimethylchromen-2-one?
The IUPAC name of 7-benzylsulfanyl-3,4-dimethylchromen-2-one (CID 11843153) is 7-benzylsulfanyl-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-benzylsulfanyl-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-benzylsulfanyl-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(SCc3ccccc3)cc2oc1=O.
What is the InChIKey of 7-benzylsulfanyl-3,4-dimethylchromen-2-one?
The InChIKey is YJZLXODQEGYXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-12-13(2)18(19)20-17-10-15(8-9-16(12)17)21-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 7-benzylsulfanyl-3,4-dimethylchromen-2-one?
7-benzylsulfanyl-3,4-dimethylchromen-2-one has a molecular weight of 296.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-3,4-dimethylchromen-2-one is sourced from PubChem (CID 11843153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).