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

C16H11ClO2S — CID 12701704

IUPAC6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one
SMILESCc1cccc(Sc2cc3cc(Cl)ccc3oc2=O)c1
InChIInChI=1S/C16H11ClO2S/c1-10-3-2-4-13(7-10)20-15-9-11-8-12(17)5-6-14(11)19-16(15)18/h2-9H,1H3
InChIKeyFHSPFLWBSKXDBL-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.91
Rot. Bonds2

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

6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one (PubChem CID 12701704) has the molecular formula C16H11ClO2S and a molecular weight of 302.78 g/mol. Its IUPAC name is 6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one
PubChem CID12701704
Molecular FormulaC16H11ClO2S
Molecular Weight302.78 g/mol
Exact Mass302.02
IUPAC Name6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one
SMILESCc1cccc(Sc2cc3cc(Cl)ccc3oc2=O)c1
InChIInChI=1S/C16H11ClO2S/c1-10-3-2-4-13(7-10)20-15-9-11-8-12(17)5-6-14(11)19-16(15)18/h2-9H,1H3
InChIKeyFHSPFLWBSKXDBL-UHFFFAOYSA-N
XLogP4.91
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(3-chloro-4-methylphenyl)sulfanylchromen-2-one
CID 138663388
[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate
CID 12701701
4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde
CID 114863720
1-(5-chloro-1-benzofuran-2-yl)-1-(3-methylphenyl)ethanol
CID 114722975
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
6-chloro-3-hydroxychromen-2-one
CID 15339907
5-chloro-N-[(3-methylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 38294036
5-chloro-2-[(3-methylphenoxy)methyl]-1-benzofuran
CID 117175928
6-methyl-3-(3-methylphenyl)chromen-2-one
CID 56594232
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
3-(bromomethyl)-6-chlorochromen-2-one
CID 122396911

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one?
The IUPAC name of 6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one (CID 12701704) is 6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one is Cc1cccc(Sc2cc3cc(Cl)ccc3oc2=O)c1.
What is the InChIKey of 6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one?
The InChIKey is FHSPFLWBSKXDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2S/c1-10-3-2-4-13(7-10)20-15-9-11-8-12(17)5-6-14(11)19-16(15)18/h2-9H,1H3.
What are the key properties of 6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one?
6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one has a molecular weight of 302.78 g/mol, XLogP of 4.91, 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-methylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 12701704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).