8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one

C16H11ClO2S — CID 146510091

IUPAC8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one
SMILESCc1ccc(-c2cc(=O)c3ccc(S)c(Cl)c3o2)cc1
InChIInChI=1S/C16H11ClO2S/c1-9-2-4-10(5-3-9)13-8-12(18)11-6-7-14(20)15(17)16(11)19-13/h2-8,20H,1H3
InChIKeyNKJPLOVICSTTDO-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.71
Rot. Bonds1

About 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one

8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one (PubChem CID 146510091) has the molecular formula C16H11ClO2S and a molecular weight of 302.78 g/mol. Its IUPAC name is 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one.

Molecular Properties

Compound Name8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one
PubChem CID146510091
Molecular FormulaC16H11ClO2S
Molecular Weight302.78 g/mol
Exact Mass302.02
IUPAC Name8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one
SMILESCc1ccc(-c2cc(=O)c3ccc(S)c(Cl)c3o2)cc1
InChIInChI=1S/C16H11ClO2S/c1-9-2-4-10(5-3-9)13-8-12(18)11-6-7-14(20)15(17)16(11)19-13/h2-8,20H,1H3
InChIKeyNKJPLOVICSTTDO-UHFFFAOYSA-N
XLogP4.71
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-methyl-2-(4-methylphenyl)chromen-4-one
CID 13190880
8-chloro-7-cyclopropyl-2-(4-hydroxyphenyl)chromen-4-one
CID 155894878
6,8-dichloro-2-(4-chlorophenyl)chromen-4-one
CID 688877
7-hydroxy-2-(4-methylphenyl)chromen-4-one
CID 10848398
2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854
2-(4-hydroxyphenyl)-9-methylfuro[2,3-h]chromen-4-one
CID 141466718
2-(4-hydroxyphenyl)-8-methylchromen-4-one
CID 24721527
2-(4-chlorophenyl)-6-(4-methylphenyl)pyran-4-one
CID 10756387
[4-(8-chloro-4-oxochromen-2-yl)phenyl] hypobromite
CID 146493383
2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid
CID 10496062
8-butyl-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 70069758
6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione
CID 5018451

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one?
The IUPAC name of 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one (CID 146510091) is 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one.
What is the SMILES notation for 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one?
The canonical SMILES for 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one is Cc1ccc(-c2cc(=O)c3ccc(S)c(Cl)c3o2)cc1.
What is the InChIKey of 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one?
The InChIKey is NKJPLOVICSTTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2S/c1-9-2-4-10(5-3-9)13-8-12(18)11-6-7-14(20)15(17)16(11)19-13/h2-8,20H,1H3.
What are the key properties of 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one?
8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one has a molecular weight of 302.78 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-methylphenyl)-7-sulfanylchromen-4-one is sourced from PubChem (CID 146510091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).