4-chloro-3-methylsulfanylbutanoic acid

C5H9ClO2S — CID 55301643

IUPAC4-chloro-3-methylsulfanylbutanoic acid
SMILESCSC(CCl)CC(=O)O
InChIInChI=1S/C5H9ClO2S/c1-9-4(3-6)2-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyXJBMFDSGQIKNRT-UHFFFAOYSA-N
MW168.64 g/mol
LogP1.43
Rot. Bonds4

About 4-chloro-3-methylsulfanylbutanoic acid

4-chloro-3-methylsulfanylbutanoic acid (PubChem CID 55301643) has the molecular formula C5H9ClO2S and a molecular weight of 168.64 g/mol. Its IUPAC name is 4-chloro-3-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-chloro-3-methylsulfanylbutanoic acid
PubChem CID55301643
Molecular FormulaC5H9ClO2S
Molecular Weight168.64 g/mol
Exact Mass168.00
IUPAC Name4-chloro-3-methylsulfanylbutanoic acid
SMILESCSC(CCl)CC(=O)O
InChIInChI=1S/C5H9ClO2S/c1-9-4(3-6)2-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyXJBMFDSGQIKNRT-UHFFFAOYSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride
CID 174827656
3,4-bis(chloromethyl)hexanedioic acid
CID 538332
3,4,5-trichloropentanoic acid
CID 56627751
4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
CID 91434788
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
3-methyl-4-methylsulfanylbutanoic acid
CID 59946362
3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
CID 21330193
(3S)-3-(chloromethyl)-4-hydroxybutanoic acid
CID 174505230
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
(2R)-2-bromobutanedioic acid
CID 6995506
4-methylsulfanylhexan-2-one
CID 87313062
dichloromethane;2-methylpropanoic acid
CID 161358956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfanylbutanoic acid?
The IUPAC name of 4-chloro-3-methylsulfanylbutanoic acid (CID 55301643) is 4-chloro-3-methylsulfanylbutanoic acid.
What is the SMILES notation for 4-chloro-3-methylsulfanylbutanoic acid?
The canonical SMILES for 4-chloro-3-methylsulfanylbutanoic acid is CSC(CCl)CC(=O)O.
What is the InChIKey of 4-chloro-3-methylsulfanylbutanoic acid?
The InChIKey is XJBMFDSGQIKNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2S/c1-9-4(3-6)2-5(7)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 4-chloro-3-methylsulfanylbutanoic acid?
4-chloro-3-methylsulfanylbutanoic acid has a molecular weight of 168.64 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfanylbutanoic acid is sourced from PubChem (CID 55301643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).