4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one

C23H17ClO2S2 — CID 3013127

IUPAC4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one
SMILESCc1cc(C)cc(Sc2c(Sc3cccc(Cl)c3)c3ccccc3oc2=O)c1
InChIInChI=1S/C23H17ClO2S2/c1-14-10-15(2)12-18(11-14)28-22-21(27-17-7-5-6-16(24)13-17)19-8-3-4-9-20(19)26-23(22)25/h3-13H,1-2H3
InChIKeyZTXHSWUSPDYGTO-UHFFFAOYSA-N
MW424.97 g/mol
LogP7.37
Rot. Bonds4

About 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one

4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one (PubChem CID 3013127) has the molecular formula C23H17ClO2S2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one
PubChem CID3013127
Molecular FormulaC23H17ClO2S2
Molecular Weight424.97 g/mol
Exact Mass424.04
IUPAC Name4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one
SMILESCc1cc(C)cc(Sc2c(Sc3cccc(Cl)c3)c3ccccc3oc2=O)c1
InChIInChI=1S/C23H17ClO2S2/c1-14-10-15(2)12-18(11-14)28-22-21(27-17-7-5-6-16(24)13-17)19-8-3-4-9-20(19)26-23(22)25/h3-13H,1-2H3
InChIKeyZTXHSWUSPDYGTO-UHFFFAOYSA-N
XLogP7.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)sulfanylchromen-2-one
CID 2825279
S-(3-chlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carbothioate
CID 44405916
4-[5-(4-Chlorophenyl)thiophen-2-yl]chromen-2-one
CID 135259597
4-(2-Chloro-4-fluoro-phenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanyl-chromen-2-one
CID 3013129
4-(2-Chloro-4-fluoro-phenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanyl-chromen-2-one
CID 3013130
4-(2-Chloro-4-fluoro-phenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013133
3-(3-chloro-4-fluorobenzenesulfonyl)-6-methyl-2H-chromen-2-one
CID 22425084
[3-(3-Chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
CID 25188461
6-chloro-3-(3,5-dimethylbenzenesulfonyl)-2H-chromen-2-one
CID 22425064
4-(2,5-Dichlorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013135
4-(2-Chlorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013136
4-(2-Chloro-5-methylphenyl)sulfanyl-6-fluorochromen-2-one
CID 60063440

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one (CID 3013127) is 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one is Cc1cc(C)cc(Sc2c(Sc3cccc(Cl)c3)c3ccccc3oc2=O)c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one?
The InChIKey is ZTXHSWUSPDYGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO2S2/c1-14-10-15(2)12-18(11-14)28-22-21(27-17-7-5-6-16(24)13-17)19-8-3-4-9-20(19)26-23(22)25/h3-13H,1-2H3.
What are the key properties of 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one?
4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one has a molecular weight of 424.97 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 3013127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).