3-chloro-2-sulfanylbutanoic acid

C4H7ClO2S — CID 91193887

IUPAC3-chloro-2-sulfanylbutanoic acid
SMILESCC(Cl)C(S)C(=O)O
InChIInChI=1S/C4H7ClO2S/c1-2(5)3(8)4(6)7/h2-3,8H,1H3,(H,6,7)
InChIKeyPABDOFKEDIUNGM-UHFFFAOYSA-N
MW154.62 g/mol
LogP1.00
Rot. Bonds2

About 3-chloro-2-sulfanylbutanoic acid

3-chloro-2-sulfanylbutanoic acid (PubChem CID 91193887) has the molecular formula C4H7ClO2S and a molecular weight of 154.62 g/mol. Its IUPAC name is 3-chloro-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-chloro-2-sulfanylbutanoic acid
PubChem CID91193887
Molecular FormulaC4H7ClO2S
Molecular Weight154.62 g/mol
Exact Mass153.99
IUPAC Name3-chloro-2-sulfanylbutanoic acid
SMILESCC(Cl)C(S)C(=O)O
InChIInChI=1S/C4H7ClO2S/c1-2(5)3(8)4(6)7/h2-3,8H,1H3,(H,6,7)
InChIKeyPABDOFKEDIUNGM-UHFFFAOYSA-N
XLogP1.00
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.62
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2,3-bis(sulfanyl)butanedioic acid
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(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
3-chloro-2-iodobutanoic acid
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2-methylpropanoic acid
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2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
CID 173029869
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CID 174974471
acetic acid;benzene;chloroform
CID 161093060
dichloro-methyl-sulfanylphosphanium
CID 88580697
2-chloro-5-methyl-4-oxohexanoic acid
CID 88681790
(3S)-2-amino-3-sulfanylbutanoic acid
CID 118648902

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-sulfanylbutanoic acid?
The IUPAC name of 3-chloro-2-sulfanylbutanoic acid (CID 91193887) is 3-chloro-2-sulfanylbutanoic acid.
What is the SMILES notation for 3-chloro-2-sulfanylbutanoic acid?
The canonical SMILES for 3-chloro-2-sulfanylbutanoic acid is CC(Cl)C(S)C(=O)O.
What is the InChIKey of 3-chloro-2-sulfanylbutanoic acid?
The InChIKey is PABDOFKEDIUNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2S/c1-2(5)3(8)4(6)7/h2-3,8H,1H3,(H,6,7).
What are the key properties of 3-chloro-2-sulfanylbutanoic acid?
3-chloro-2-sulfanylbutanoic acid has a molecular weight of 154.62 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-sulfanylbutanoic acid is sourced from PubChem (CID 91193887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).