4-benzylsulfanylchromen-2-one

C16H12O2S — CID 4121711

IUPAC4-benzylsulfanylchromen-2-one
SMILESO=c1cc(SCc2ccccc2)c2ccccc2o1
InChIInChI=1S/C16H12O2S/c17-16-10-15(13-8-4-5-9-14(13)18-16)19-11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyDLNRLPJPCQECDK-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.09
Rot. Bonds3

About 4-benzylsulfanylchromen-2-one

4-benzylsulfanylchromen-2-one (PubChem CID 4121711) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-benzylsulfanylchromen-2-one.

Molecular Properties

Compound Name4-benzylsulfanylchromen-2-one
PubChem CID4121711
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name4-benzylsulfanylchromen-2-one
SMILESO=c1cc(SCc2ccccc2)c2ccccc2o1
InChIInChI=1S/C16H12O2S/c17-16-10-15(13-8-4-5-9-14(13)18-16)19-11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyDLNRLPJPCQECDK-UHFFFAOYSA-N
XLogP4.09
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.09
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 4-benzylsulfanylchromen-2-one?
The IUPAC name of 4-benzylsulfanylchromen-2-one (CID 4121711) is 4-benzylsulfanylchromen-2-one.
What is the SMILES notation for 4-benzylsulfanylchromen-2-one?
The canonical SMILES for 4-benzylsulfanylchromen-2-one is O=c1cc(SCc2ccccc2)c2ccccc2o1.
What is the InChIKey of 4-benzylsulfanylchromen-2-one?
The InChIKey is DLNRLPJPCQECDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c17-16-10-15(13-8-4-5-9-14(13)18-16)19-11-12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of 4-benzylsulfanylchromen-2-one?
4-benzylsulfanylchromen-2-one has a molecular weight of 268.34 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylchromen-2-one is sourced from PubChem (CID 4121711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).