3-(2-chlorophenyl)sulfanylpropanoate

C9H8ClO2S- — CID 2380456

IUPAC3-(2-chlorophenyl)sulfanylpropanoate
SMILESO=C([O-])CCSc1ccccc1Cl
InChIInChI=1S/C9H9ClO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)/p-1
InChIKeyNYUNDDKGPQCWPL-UHFFFAOYSA-M
MW215.68 g/mol
LogP1.57
Rot. Bonds4

About 3-(2-chlorophenyl)sulfanylpropanoate

3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 2380456) has the molecular formula C9H8ClO2S- and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID2380456
Molecular FormulaC9H8ClO2S-
Molecular Weight215.68 g/mol
Exact Mass214.99
IUPAC Name3-(2-chlorophenyl)sulfanylpropanoate
SMILESO=C([O-])CCSc1ccccc1Cl
InChIInChI=1S/C9H9ClO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)/p-1
InChIKeyNYUNDDKGPQCWPL-UHFFFAOYSA-M
XLogP1.57
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chlorophenyl)sulfanylbutanoyl chloride
CID 82041889
5-(2-chlorophenyl)sulfanylpentanoyl chloride
CID 117058638
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
2-[[2-[3-(2-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43387535
N'-[3-(2-chlorophenyl)sulfanylpropanoyl]-2-methylpropanehydrazide
CID 78786049
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
N-(4-aminophenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 28534611
3-(2-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119500451
N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 120505086
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
6-(2-chlorophenyl)sulfanyl-N-hydroxyhexanamide
CID 74763669

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of 3-(2-chlorophenyl)sulfanylpropanoate (CID 2380456) is 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for 3-(2-chlorophenyl)sulfanylpropanoate is O=C([O-])CCSc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is NYUNDDKGPQCWPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)/p-1.
What are the key properties of 3-(2-chlorophenyl)sulfanylpropanoate?
3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 215.68 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2380456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).