3-(2-methylbutylsulfanyl)propanoic acid

C8H16O2S — CID 62105843

IUPAC3-(2-methylbutylsulfanyl)propanoic acid
SMILESCCC(C)CSCCC(=O)O
InChIInChI=1S/C8H16O2S/c1-3-7(2)6-11-5-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyUILSKLULDWVQEZ-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.24
Rot. Bonds6

About 3-(2-methylbutylsulfanyl)propanoic acid

3-(2-methylbutylsulfanyl)propanoic acid (PubChem CID 62105843) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-(2-methylbutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylbutylsulfanyl)propanoic acid
PubChem CID62105843
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-(2-methylbutylsulfanyl)propanoic acid
SMILESCCC(C)CSCCC(=O)O
InChIInChI=1S/C8H16O2S/c1-3-7(2)6-11-5-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyUILSKLULDWVQEZ-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid
CID 153445051
2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid
CID 107756090
5-(2-methylbutylsulfanyl)pentanehydrazide
CID 107761022
3-butan-2-ylsulfanylpropanoic acid
CID 560596
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
5-(2-methylpropylsulfanyl)pentanoic acid
CID 28982152
(18R)-18-methylicosanoic acid
CID 71587706
3-(3-aminopentylsulfanyl)propanoic acid
CID 153445047
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid
CID 59483277
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-methylbutylsulfanyl)propanoic acid (CID 62105843) is 3-(2-methylbutylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-methylbutylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-methylbutylsulfanyl)propanoic acid is CCC(C)CSCCC(=O)O.
What is the InChIKey of 3-(2-methylbutylsulfanyl)propanoic acid?
The InChIKey is UILSKLULDWVQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-7(2)6-11-5-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 3-(2-methylbutylsulfanyl)propanoic acid?
3-(2-methylbutylsulfanyl)propanoic acid has a molecular weight of 176.28 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 62105843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).