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

C16H10Cl2O2S — CID 138663388

IUPAC6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2cc3cc(Cl)ccc3oc2=O)cc1Cl
InChIInChI=1S/C16H10Cl2O2S/c1-9-2-4-12(8-13(9)18)21-15-7-10-6-11(17)3-5-14(10)20-16(15)19/h2-8H,1H3
InChIKeyJZQVNLOFXGBFSX-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.56
Rot. Bonds2

About 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one

6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one (PubChem CID 138663388) has the molecular formula C16H10Cl2O2S and a molecular weight of 337.23 g/mol. Its IUPAC name is 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one
PubChem CID138663388
Molecular FormulaC16H10Cl2O2S
Molecular Weight337.23 g/mol
Exact Mass335.98
IUPAC Name6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2cc3cc(Cl)ccc3oc2=O)cc1Cl
InChIInChI=1S/C16H10Cl2O2S/c1-9-2-4-12(8-13(9)18)21-15-7-10-6-11(17)3-5-14(10)20-16(15)19/h2-8H,1H3
InChIKeyJZQVNLOFXGBFSX-UHFFFAOYSA-N
XLogP5.56
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.56
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 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one?
The IUPAC name of 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one (CID 138663388) is 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one is Cc1ccc(Sc2cc3cc(Cl)ccc3oc2=O)cc1Cl.
What is the InChIKey of 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one?
The InChIKey is JZQVNLOFXGBFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2O2S/c1-9-2-4-12(8-13(9)18)21-15-7-10-6-11(17)3-5-14(10)20-16(15)19/h2-8H,1H3.
What are the key properties of 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one?
6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one has a molecular weight of 337.23 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 138663388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).