3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride

C15H12Cl2OS — CID 10064016

IUPAC3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
SMILESO=C(Cl)CC(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2OS/c16-12-8-6-11(7-9-12)14(10-15(17)18)19-13-4-2-1-3-5-13/h1-9,14H,10H2
InChIKeyFNKZADODGBOSRP-UHFFFAOYSA-N
MW311.23 g/mol
LogP5.33
Rot. Bonds5

About 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride

3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride (PubChem CID 10064016) has the molecular formula C15H12Cl2OS and a molecular weight of 311.23 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
PubChem CID10064016
Molecular FormulaC15H12Cl2OS
Molecular Weight311.23 g/mol
Exact Mass310.00
IUPAC Name3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
SMILESO=C(Cl)CC(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2OS/c16-12-8-6-11(7-9-12)14(10-15(17)18)19-13-4-2-1-3-5-13/h1-9,14H,10H2
InChIKeyFNKZADODGBOSRP-UHFFFAOYSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
2-(4-chlorophenyl)sulfanyl-2-phenylethanol
CID 16735964
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
1-chloro-4-[fluoro(phenylsulfanyl)methyl]benzene
CID 10944930
3-phenyl-N-phenylmethoxy-3-phenylsulfanylpropanamide
CID 10522748
(2R)-2-(4-chlorophenyl)-2-phenylacetic acid
CID 7009399
2-phenyl-2-phenylsulfanylethanol
CID 11264720
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
3-(4-chlorophenyl)sulfanyl-1-(furan-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 3423254
(1R,2S)-1-(4-chlorophenyl)-2-phenylsulfanylpropan-1-ol
CID 101161126

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride?
The IUPAC name of 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride (CID 10064016) is 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride.
What is the SMILES notation for 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride?
The canonical SMILES for 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride is O=C(Cl)CC(Sc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride?
The InChIKey is FNKZADODGBOSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2OS/c16-12-8-6-11(7-9-12)14(10-15(17)18)19-13-4-2-1-3-5-13/h1-9,14H,10H2.
What are the key properties of 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride?
3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride has a molecular weight of 311.23 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride is sourced from PubChem (CID 10064016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).