2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one

C21H13ClO2S — CID 154715163

IUPAC2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one
SMILESO=c1c(Sc2ccccc2)c(-c2cccc(Cl)c2)oc2ccccc12
InChIInChI=1S/C21H13ClO2S/c22-15-8-6-7-14(13-15)20-21(25-16-9-2-1-3-10-16)19(23)17-11-4-5-12-18(17)24-20/h1-13H
InChIKeyOCOCYXZBJGDVDW-UHFFFAOYSA-N
MW364.85 g/mol
LogP6.26
Rot. Bonds3

About 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one

2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one (PubChem CID 154715163) has the molecular formula C21H13ClO2S and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one
PubChem CID154715163
Molecular FormulaC21H13ClO2S
Molecular Weight364.85 g/mol
Exact Mass364.03
IUPAC Name2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one
SMILESO=c1c(Sc2ccccc2)c(-c2cccc(Cl)c2)oc2ccccc12
InChIInChI=1S/C21H13ClO2S/c22-15-8-6-7-14(13-15)20-21(25-16-9-2-1-3-10-16)19(23)17-11-4-5-12-18(17)24-20/h1-13H
InChIKeyOCOCYXZBJGDVDW-UHFFFAOYSA-N
XLogP6.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.85
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloroflavone
CID 248021
4'-Chloroflavone
CID 151515
3'-Chloroflavone
CID 466272
3,6-Dichloro-2-phenyl-4h-chromen-4-one
CID 252696
2'-Chloroflavone
CID 163993
6-Chloro-2-thiophen-2-yl-chromen-4-one
CID 254791
6-Chloro-2-(4-fluorophenyl)chromen-4-one
CID 919250
6-Chloro-2-(3-fluorophenyl)-4H-chromen-4-one
CID 593078
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 24959653
(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 24961834
(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 24961836

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one?
The IUPAC name of 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one (CID 154715163) is 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one is O=c1c(Sc2ccccc2)c(-c2cccc(Cl)c2)oc2ccccc12.
What is the InChIKey of 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one?
The InChIKey is OCOCYXZBJGDVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO2S/c22-15-8-6-7-14(13-15)20-21(25-16-9-2-1-3-10-16)19(23)17-11-4-5-12-18(17)24-20/h1-13H.
What are the key properties of 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one?
2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one has a molecular weight of 364.85 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-phenylsulfanylchromen-4-one is sourced from PubChem (CID 154715163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).