3-butan-2-ylsulfanylpropanoic acid

C7H14O2S — CID 560596

IUPAC3-butan-2-ylsulfanylpropanoic acid
SMILESCCC(C)SCCC(=O)O
InChIInChI=1S/C7H14O2S/c1-3-6(2)10-5-4-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyUELWODBRMMDRQQ-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.99
Rot. Bonds5

About 3-butan-2-ylsulfanylpropanoic acid

3-butan-2-ylsulfanylpropanoic acid (PubChem CID 560596) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 3-butan-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfanylpropanoic acid
PubChem CID560596
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name3-butan-2-ylsulfanylpropanoic acid
SMILESCCC(C)SCCC(=O)O
InChIInChI=1S/C7H14O2S/c1-3-6(2)10-5-4-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyUELWODBRMMDRQQ-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-butan-2-ylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-oxooctan-2-ylsulfanyl)propanoic acid
CID 146278131
hydrazinyl 3-butan-2-ylsulfanylpropanoate
CID 66337707
4-(3-methylbutylsulfanyl)pentanoic acid
CID 107746382
3-(2-methylbutylsulfanyl)propanoic acid
CID 62105843
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
4-butan-2-ylsulfanyl-2-(methylamino)butanamide
CID 63034115
1-butan-2-ylsulfanylbutane
CID 525455
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 66139179
3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid
CID 153445051

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanylpropanoic acid?
The IUPAC name of 3-butan-2-ylsulfanylpropanoic acid (CID 560596) is 3-butan-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-butan-2-ylsulfanylpropanoic acid?
The canonical SMILES for 3-butan-2-ylsulfanylpropanoic acid is CCC(C)SCCC(=O)O.
What is the InChIKey of 3-butan-2-ylsulfanylpropanoic acid?
The InChIKey is UELWODBRMMDRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-6(2)10-5-4-7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 3-butan-2-ylsulfanylpropanoic acid?
3-butan-2-ylsulfanylpropanoic acid has a molecular weight of 162.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 560596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).