2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid

C16H19ClO3S — CID 54488242

IUPAC2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid
SMILESCC(=O)SC(C(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C16H19ClO3S/c1-10(18)21-15(16(19)20)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,19,20)
InChIKeyXTWSQOKXFMVODB-UHFFFAOYSA-N
MW326.85 g/mol
LogP4.79
Rot. Bonds4

About 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid

2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid (PubChem CID 54488242) has the molecular formula C16H19ClO3S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid
PubChem CID54488242
Molecular FormulaC16H19ClO3S
Molecular Weight326.85 g/mol
Exact Mass326.07
IUPAC Name2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid
SMILESCC(=O)SC(C(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C16H19ClO3S/c1-10(18)21-15(16(19)20)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,19,20)
InChIKeyXTWSQOKXFMVODB-UHFFFAOYSA-N
XLogP4.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate
CID 70611262
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid
CID 21454147
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
CID 117452709
[2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate
CID 70615917
2-chloro-2-(4-cyclohexyl-3-methylphenyl)acetic acid
CID 21454143
2-chloro-1-cyclohexyl-4-prop-1-en-2-ylbenzene
CID 154158818
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
CID 117475530
3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
CID 117456082
4-bromo-2-chloro-1-cyclohexylbenzene
CID 158332061
[(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea
CID 10125757

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid?
The IUPAC name of 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid (CID 54488242) is 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid.
What is the SMILES notation for 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid?
The canonical SMILES for 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid is CC(=O)SC(C(=O)O)c1ccc(C2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid?
The InChIKey is XTWSQOKXFMVODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3S/c1-10(18)21-15(16(19)20)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,19,20).
What are the key properties of 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid?
2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid has a molecular weight of 326.85 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid is sourced from PubChem (CID 54488242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).