2-ethyl-3-sulfanylpentanoic acid

C7H14O2S — CID 175195304

IUPAC2-ethyl-3-sulfanylpentanoic acid
SMILESCCC(S)C(CC)C(=O)O
InChIInChI=1S/C7H14O2S/c1-3-5(7(8)9)6(10)4-2/h5-6,10H,3-4H2,1-2H3,(H,8,9)
InChIKeyHDYWRWSAGROIRF-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.81
Rot. Bonds4

About 2-ethyl-3-sulfanylpentanoic acid

2-ethyl-3-sulfanylpentanoic acid (PubChem CID 175195304) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-ethyl-3-sulfanylpentanoic acid.

Molecular Properties

Compound Name2-ethyl-3-sulfanylpentanoic acid
PubChem CID175195304
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-ethyl-3-sulfanylpentanoic acid
SMILESCCC(S)C(CC)C(=O)O
InChIInChI=1S/C7H14O2S/c1-3-5(7(8)9)6(10)4-2/h5-6,10H,3-4H2,1-2H3,(H,8,9)
InChIKeyHDYWRWSAGROIRF-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.81
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-benzyl-3-sulfanylpentanoic acid
CID 22648793
2,3-diethyl-4-oxopentanoic acid
CID 20649735
2-sulfanylbutanoic acid
CID 159730662
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
2-ethyl-3-methoxybutanoic acid
CID 54291806
2-ethyl-3-(3-methylbutyl)butanedioic acid
CID 174966498
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
2,2,3-tris(sulfanyl)pentanoic acid
CID 122472024
(2S,3R)-2-ethyl-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 143229027

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-sulfanylpentanoic acid?
The IUPAC name of 2-ethyl-3-sulfanylpentanoic acid (CID 175195304) is 2-ethyl-3-sulfanylpentanoic acid.
What is the SMILES notation for 2-ethyl-3-sulfanylpentanoic acid?
The canonical SMILES for 2-ethyl-3-sulfanylpentanoic acid is CCC(S)C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-3-sulfanylpentanoic acid?
The InChIKey is HDYWRWSAGROIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-5(7(8)9)6(10)4-2/h5-6,10H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-ethyl-3-sulfanylpentanoic acid?
2-ethyl-3-sulfanylpentanoic acid has a molecular weight of 162.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-sulfanylpentanoic acid is sourced from PubChem (CID 175195304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).