2-cyclopropyl-4-sulfanylbutanoic acid

C7H12O2S — CID 141438520

IUPAC2-cyclopropyl-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)C1CC1
InChIInChI=1S/C7H12O2S/c8-7(9)6(3-4-10)5-1-2-5/h5-6,10H,1-4H2,(H,8,9)
InChIKeyAEZYNVUTJSOWDF-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.42
Rot. Bonds4

About 2-cyclopropyl-4-sulfanylbutanoic acid

2-cyclopropyl-4-sulfanylbutanoic acid (PubChem CID 141438520) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-cyclopropyl-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-sulfanylbutanoic acid
PubChem CID141438520
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-cyclopropyl-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)C1CC1
InChIInChI=1S/C7H12O2S/c8-7(9)6(3-4-10)5-1-2-5/h5-6,10H,1-4H2,(H,8,9)
InChIKeyAEZYNVUTJSOWDF-UHFFFAOYSA-N
XLogP1.42
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropylnonanoic acid
CID 139682006
2-cyclopropylhexadecanoic acid
CID 67041212
3-cyclobutyl-2-cyclopropylpropanoic acid
CID 115013430
2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid
CID 66795678
2-cyclobutylhexanoic acid
CID 102568246
(2S)-2-cyclobutylheptanoic acid
CID 99988049
2-cyclopentyltridecanoic acid
CID 22665117
2-cyclopropyl-3-pyrrolidin-1-ylpropanoic acid
CID 117245478
(2R)-2-cyclobutyl-3-cyclopropylpropanoic acid
CID 99988116
2-cycloheptyl-3-hydroxypropanoic acid
CID 83817561
2-(1-methylpiperidin-4-yl)hexanoic acid
CID 174928941
2-cyclopentyl-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590816

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-sulfanylbutanoic acid?
The IUPAC name of 2-cyclopropyl-4-sulfanylbutanoic acid (CID 141438520) is 2-cyclopropyl-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-cyclopropyl-4-sulfanylbutanoic acid?
The canonical SMILES for 2-cyclopropyl-4-sulfanylbutanoic acid is O=C(O)C(CCS)C1CC1.
What is the InChIKey of 2-cyclopropyl-4-sulfanylbutanoic acid?
The InChIKey is AEZYNVUTJSOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c8-7(9)6(3-4-10)5-1-2-5/h5-6,10H,1-4H2,(H,8,9).
What are the key properties of 2-cyclopropyl-4-sulfanylbutanoic acid?
2-cyclopropyl-4-sulfanylbutanoic acid has a molecular weight of 160.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-sulfanylbutanoic acid is sourced from PubChem (CID 141438520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).