2,2,3-tris(sulfanyl)pentanoic acid

C5H10O2S3 — CID 122472024

IUPAC2,2,3-tris(sulfanyl)pentanoic acid
SMILESCCC(S)C(S)(S)C(=O)O
InChIInChI=1S/C5H10O2S3/c1-2-3(8)5(9,10)4(6)7/h3,8-10H,2H2,1H3,(H,6,7)
InChIKeyNIVLWPAQIZAJBV-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.34
Rot. Bonds3

About 2,2,3-tris(sulfanyl)pentanoic acid

2,2,3-tris(sulfanyl)pentanoic acid (PubChem CID 122472024) has the molecular formula C5H10O2S3 and a molecular weight of 198.33 g/mol. Its IUPAC name is 2,2,3-tris(sulfanyl)pentanoic acid.

Molecular Properties

Compound Name2,2,3-tris(sulfanyl)pentanoic acid
PubChem CID122472024
Molecular FormulaC5H10O2S3
Molecular Weight198.33 g/mol
Exact Mass197.98
IUPAC Name2,2,3-tris(sulfanyl)pentanoic acid
SMILESCCC(S)C(S)(S)C(=O)O
InChIInChI=1S/C5H10O2S3/c1-2-3(8)5(9,10)4(6)7/h3,8-10H,2H2,1H3,(H,6,7)
InChIKeyNIVLWPAQIZAJBV-UHFFFAOYSA-N
XLogP1.34
TPSA37.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2,3-tris(sulfanyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid
CID 123718615
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid
CID 86747667
2-amino-2-sulfanylbutanoic acid
CID 18369133
3-ethyl-2,2-difluoropentanoic acid
CID 53443922
2-ethyl-3-sulfanylpentanoic acid
CID 175195304
2-sulfanylbutanoic acid
CID 159730662
2-amino-4-ethyl-2-methylhexanoic acid;hydrochloride
CID 175042752
2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid
CID 175338628
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
2-amino-2-sulfanylpropanoic acid
CID 22715625

Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris(sulfanyl)pentanoic acid?
The IUPAC name of 2,2,3-tris(sulfanyl)pentanoic acid (CID 122472024) is 2,2,3-tris(sulfanyl)pentanoic acid.
What is the SMILES notation for 2,2,3-tris(sulfanyl)pentanoic acid?
The canonical SMILES for 2,2,3-tris(sulfanyl)pentanoic acid is CCC(S)C(S)(S)C(=O)O.
What is the InChIKey of 2,2,3-tris(sulfanyl)pentanoic acid?
The InChIKey is NIVLWPAQIZAJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S3/c1-2-3(8)5(9,10)4(6)7/h3,8-10H,2H2,1H3,(H,6,7).
What are the key properties of 2,2,3-tris(sulfanyl)pentanoic acid?
2,2,3-tris(sulfanyl)pentanoic acid has a molecular weight of 198.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(sulfanyl)pentanoic acid is sourced from PubChem (CID 122472024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).