3-(4-methylphenyl)sulfanylchromen-2-one

C16H12O2S — CID 824012

IUPAC3-(4-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C16H12O2S/c1-11-6-8-13(9-7-11)19-15-10-12-4-2-3-5-14(12)18-16(15)17/h2-10H,1H3
InChIKeyQGARYFWQRLPMFM-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.25
Rot. Bonds2

About 3-(4-methylphenyl)sulfanylchromen-2-one

3-(4-methylphenyl)sulfanylchromen-2-one (PubChem CID 824012) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanylchromen-2-one
PubChem CID824012
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name3-(4-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C16H12O2S/c1-11-6-8-13(9-7-11)19-15-10-12-4-2-3-5-14(12)18-16(15)17/h2-10H,1H3
InChIKeyQGARYFWQRLPMFM-UHFFFAOYSA-N
XLogP4.25
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.25
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 3-(4-methylphenyl)sulfanylchromen-2-one?
The IUPAC name of 3-(4-methylphenyl)sulfanylchromen-2-one (CID 824012) is 3-(4-methylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanylchromen-2-one is Cc1ccc(Sc2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanylchromen-2-one?
The InChIKey is QGARYFWQRLPMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-11-6-8-13(9-7-11)19-15-10-12-4-2-3-5-14(12)18-16(15)17/h2-10H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanylchromen-2-one?
3-(4-methylphenyl)sulfanylchromen-2-one has a molecular weight of 268.34 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 824012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).