4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one

C16H10ClFO2S — CID 58763445

IUPAC4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one
SMILESCc1cccc(Cl)c1Sc1cc(=O)oc2ccc(F)cc12
InChIInChI=1S/C16H10ClFO2S/c1-9-3-2-4-12(17)16(9)21-14-8-15(19)20-13-6-5-10(18)7-11(13)14/h2-8H,1H3
InChIKeyZHNJIEAQAMTMDY-UHFFFAOYSA-N
MW320.77 g/mol
LogP5.05
Rot. Bonds2

About 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one

4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one (PubChem CID 58763445) has the molecular formula C16H10ClFO2S and a molecular weight of 320.77 g/mol. Its IUPAC name is 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one.

Molecular Properties

Compound Name4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one
PubChem CID58763445
Molecular FormulaC16H10ClFO2S
Molecular Weight320.77 g/mol
Exact Mass320.01
IUPAC Name4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one
SMILESCc1cccc(Cl)c1Sc1cc(=O)oc2ccc(F)cc12
InChIInChI=1S/C16H10ClFO2S/c1-9-3-2-4-12(17)16(9)21-14-8-15(19)20-13-6-5-10(18)7-11(13)14/h2-8H,1H3
InChIKeyZHNJIEAQAMTMDY-UHFFFAOYSA-N
XLogP5.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.77
LogP ≤ 55.05
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

3-[(4-chlorophenyl)sulfanyl]-4-hydroxy-2H-chromen-2-one
CID 54694327
4-(4-Chlorophenyl)sulfanylchromen-2-one
CID 2825279
6-chloro-3-(3-fluorobenzenesulfonyl)-2H-chromen-2-one
CID 22425057
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
6-Fluoro-4-(2-fluorophenyl)sulfanyl-chromen-2-one
CID 3013134
3-(3-chloro-4-fluorobenzenesulfonyl)-6-methyl-2H-chromen-2-one
CID 22425084
4-(2,6-Dichlorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013125
4-(2,5-Dichlorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013135
4-(2-Chlorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013136
6-Chloro-3-(2-fluorophenyl)sulfonylchromen-2-one
CID 7246254

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one?
The IUPAC name of 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one (CID 58763445) is 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one.
What is the SMILES notation for 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one?
The canonical SMILES for 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one is Cc1cccc(Cl)c1Sc1cc(=O)oc2ccc(F)cc12.
What is the InChIKey of 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one?
The InChIKey is ZHNJIEAQAMTMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO2S/c1-9-3-2-4-12(17)16(9)21-14-8-15(19)20-13-6-5-10(18)7-11(13)14/h2-8H,1H3.
What are the key properties of 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one?
4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one has a molecular weight of 320.77 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one is sourced from PubChem (CID 58763445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).