1-(4-chlorophenyl)sulfanylpropan-2-yl acetate

C11H13ClO2S — CID 15563421

IUPAC1-(4-chlorophenyl)sulfanylpropan-2-yl acetate
SMILESCC(=O)OC(C)CSc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2S/c1-8(14-9(2)13)7-15-11-5-3-10(12)4-6-11/h3-6,8H,7H2,1-2H3
InChIKeyDRWYIKSNCZVQPY-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.38
Rot. Bonds4

About 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate

1-(4-chlorophenyl)sulfanylpropan-2-yl acetate (PubChem CID 15563421) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanylpropan-2-yl acetate
PubChem CID15563421
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name1-(4-chlorophenyl)sulfanylpropan-2-yl acetate
SMILESCC(=O)OC(C)CSc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2S/c1-8(14-9(2)13)7-15-11-5-3-10(12)4-6-11/h3-6,8H,7H2,1-2H3
InChIKeyDRWYIKSNCZVQPY-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-((4-Chlorophenyl)sulfanyl)acetic acid
CID 55471
3-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 237756
Methyl 2-(4-chlorophenylthio)acetate
CID 246210
2-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 2757870
1-[(4-Chlorophenyl)sulfanyl]propan-2-one
CID 321746
2-((4-Chlorophenyl)thio)-2-methylpropanoic acid
CID 28530
Methyl 2-(4-chlorobenzenesulfonyl)acetate
CID 868600
3-[(4-Chlorophenyl)thio]pentane-2,4-dione
CID 722646
Methyl 3-(4-chlorophenylthio)-2-methylpropionate
CID 143236
Methyl 3-(4-chlorophenylthio)propionate
CID 3627064
3-(4-Chlorophenylthio)Butyric Acid
CID 4673055
Methyl 3-[(4-chlorophenyl)sulfonyl]propanoate
CID 759358

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate?
The IUPAC name of 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate (CID 15563421) is 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate?
The canonical SMILES for 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate is CC(=O)OC(C)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate?
The InChIKey is DRWYIKSNCZVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-8(14-9(2)13)7-15-11-5-3-10(12)4-6-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate?
1-(4-chlorophenyl)sulfanylpropan-2-yl acetate has a molecular weight of 244.74 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanylpropan-2-yl acetate is sourced from PubChem (CID 15563421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).