2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one

C21H22ClFO2S — CID 158251686

IUPAC2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one
SMILESCOc1cc(C(C)(C)C(=O)CCC(=S)Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C21H22ClFO2S/c1-21(2,15-6-10-18(22)19(13-15)25-3)20(24)11-9-17(26)12-14-4-7-16(23)8-5-14/h4-8,10,13H,9,11-12H2,1-3H3
InChIKeyHMNCBYIFTVYVKY-UHFFFAOYSA-N
MW392.92 g/mol
LogP5.73
Rot. Bonds8

About 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one

2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one (PubChem CID 158251686) has the molecular formula C21H22ClFO2S and a molecular weight of 392.92 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one
PubChem CID158251686
Molecular FormulaC21H22ClFO2S
Molecular Weight392.92 g/mol
Exact Mass392.10
IUPAC Name2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one
SMILESCOc1cc(C(C)(C)C(=O)CCC(=S)Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C21H22ClFO2S/c1-21(2,15-6-10-18(22)19(13-15)25-3)20(24)11-9-17(26)12-14-4-7-16(23)8-5-14/h4-8,10,13H,9,11-12H2,1-3H3
InChIKeyHMNCBYIFTVYVKY-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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2-(4-chloro-3-methoxyphenyl)-2,2-difluoroacetic acid
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2-(4-chloro-3-methoxyphenyl)-1-(3-fluorophenyl)propan-2-amine
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1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
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3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal
CID 142387180
(4-chloro-3-methoxyphenyl)-(2,5-difluorophenyl)methanone
CID 79699081
1-(4-fluorophenyl)-3-methoxy-3-methylbutan-2-one
CID 79197747
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(2-chloro-4-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanone
CID 61054868
1-(2-chloro-5-fluorophenyl)-2-phenylethanone
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1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one (CID 158251686) is 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one.
What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one is COc1cc(C(C)(C)C(=O)CCC(=S)Cc2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one?
The InChIKey is HMNCBYIFTVYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFO2S/c1-21(2,15-6-10-18(22)19(13-15)25-3)20(24)11-9-17(26)12-14-4-7-16(23)8-5-14/h4-8,10,13H,9,11-12H2,1-3H3.
What are the key properties of 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one?
2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one has a molecular weight of 392.92 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-6-sulfanylideneheptan-3-one is sourced from PubChem (CID 158251686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).