2-methylsulfanylbutanoic acid

C5H10O2S — CID 18361012

IUPAC2-methylsulfanylbutanoic acid
SMILESCCC(SC)C(=O)O
InChIInChI=1S/C5H10O2S/c1-3-4(8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyIKMGEAMKZUENRW-UHFFFAOYSA-N
MW134.20 g/mol
LogP1.21
Rot. Bonds3

About 2-methylsulfanylbutanoic acid

2-methylsulfanylbutanoic acid (PubChem CID 18361012) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 2-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-methylsulfanylbutanoic acid
PubChem CID18361012
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name2-methylsulfanylbutanoic acid
SMILESCCC(SC)C(=O)O
InChIInChI=1S/C5H10O2S/c1-3-4(8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyIKMGEAMKZUENRW-UHFFFAOYSA-N
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 563
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CID 547907
CID 547907
CID 560572
CID 560572
CID 86043
CID 86043
CID 100851
CID 100851
CID 65425
CID 65425
CID 81659
CID 81659
CID 122604
CID 122604
CID 118073
CID 118073
CID 71205
CID 71205

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbutanoic acid?
The IUPAC name of 2-methylsulfanylbutanoic acid (CID 18361012) is 2-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-methylsulfanylbutanoic acid?
The canonical SMILES for 2-methylsulfanylbutanoic acid is CCC(SC)C(=O)O.
What is the InChIKey of 2-methylsulfanylbutanoic acid?
The InChIKey is IKMGEAMKZUENRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-3-4(8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-methylsulfanylbutanoic acid?
2-methylsulfanylbutanoic acid has a molecular weight of 134.20 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbutanoic acid is sourced from PubChem (CID 18361012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).