2-cyclopentylsulfonyl-2-sulfanylpropanoic acid

C8H14O4S2 — CID 151879846

IUPAC2-cyclopentylsulfonyl-2-sulfanylpropanoic acid
SMILESCC(S)(C(=O)O)S(=O)(=O)C1CCCC1
InChIInChI=1S/C8H14O4S2/c1-8(13,7(9)10)14(11,12)6-4-2-3-5-6/h6,13H,2-5H2,1H3,(H,9,10)
InChIKeySOMDBRIFILCSSY-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.07
Rot. Bonds3

About 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid

2-cyclopentylsulfonyl-2-sulfanylpropanoic acid (PubChem CID 151879846) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopentylsulfonyl-2-sulfanylpropanoic acid
PubChem CID151879846
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name2-cyclopentylsulfonyl-2-sulfanylpropanoic acid
SMILESCC(S)(C(=O)O)S(=O)(=O)C1CCCC1
InChIInChI=1S/C8H14O4S2/c1-8(13,7(9)10)14(11,12)6-4-2-3-5-6/h6,13H,2-5H2,1H3,(H,9,10)
InChIKeySOMDBRIFILCSSY-UHFFFAOYSA-N
XLogP1.07
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylsulfonyl-2-methylpropan-1-ol
CID 116855289
2,3,3-trimethylbutan-2-ylsulfonylcyclopentane
CID 71106121
2-cyclopentylsulfonyl-2-methylpropanenitrile
CID 116855068
2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid
CID 81227731
3-(cyclohexylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427537
2-[cyclopentylsulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 105360802
(2S)-2-cyclohexyl-2-isocyanatopropanoic acid
CID 87195547
cyclohexylsulfonylformic acid
CID 117036747
2-[(2-cyclopentylsulfonylacetyl)-methylamino]-2-methylpropanoic acid
CID 119200701
2-chlorosulfonyl-2-cyclopentylpropanoic acid
CID 87951583
2-(cyclopentylsulfonylamino)-3,3-dimethylbutanoic acid
CID 105360711
2-cyclobutylsulfonyl-2-methylpropan-1-amine
CID 116855236

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid?
The IUPAC name of 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid (CID 151879846) is 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid?
The canonical SMILES for 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid is CC(S)(C(=O)O)S(=O)(=O)C1CCCC1.
What is the InChIKey of 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid?
The InChIKey is SOMDBRIFILCSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-8(13,7(9)10)14(11,12)6-4-2-3-5-6/h6,13H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid?
2-cyclopentylsulfonyl-2-sulfanylpropanoic acid has a molecular weight of 238.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfonyl-2-sulfanylpropanoic acid is sourced from PubChem (CID 151879846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).