2-butylsulfanylpropanoic acid

C7H14O2S — CID 13163412

IUPAC2-butylsulfanylpropanoic acid
SMILESCCCCSC(C)C(=O)O
InChIInChI=1S/C7H14O2S/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyVVXUMDXOTNQMQQ-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.99
Rot. Bonds5

About 2-butylsulfanylpropanoic acid

2-butylsulfanylpropanoic acid (PubChem CID 13163412) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-butylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-butylsulfanylpropanoic acid
PubChem CID13163412
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-butylsulfanylpropanoic acid
SMILESCCCCSC(C)C(=O)O
InChIInChI=1S/C7H14O2S/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyVVXUMDXOTNQMQQ-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanylpropanoic acid?
The IUPAC name of 2-butylsulfanylpropanoic acid (CID 13163412) is 2-butylsulfanylpropanoic acid.
What is the SMILES notation for 2-butylsulfanylpropanoic acid?
The canonical SMILES for 2-butylsulfanylpropanoic acid is CCCCSC(C)C(=O)O.
What is the InChIKey of 2-butylsulfanylpropanoic acid?
The InChIKey is VVXUMDXOTNQMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-butylsulfanylpropanoic acid?
2-butylsulfanylpropanoic 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 2-butylsulfanylpropanoic acid is sourced from PubChem (CID 13163412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).