2-(butyltrisulfanyl)propanoic acid

C7H14O2S3 — CID 175454153

IUPAC2-(butyltrisulfanyl)propanoic acid
SMILESCCCCSSSC(C)C(=O)O
InChIInChI=1S/C7H14O2S3/c1-3-4-5-10-12-11-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyVNAVTXHMQNLODG-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.29
Rot. Bonds7

About 2-(butyltrisulfanyl)propanoic acid

2-(butyltrisulfanyl)propanoic acid (PubChem CID 175454153) has the molecular formula C7H14O2S3 and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-(butyltrisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(butyltrisulfanyl)propanoic acid
PubChem CID175454153
Molecular FormulaC7H14O2S3
Molecular Weight226.39 g/mol
Exact Mass226.02
IUPAC Name2-(butyltrisulfanyl)propanoic acid
SMILESCCCCSSSC(C)C(=O)O
InChIInChI=1S/C7H14O2S3/c1-3-4-5-10-12-11-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyVNAVTXHMQNLODG-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecyltrisulfanyl)pentanoic acid
CID 175541282
2-dotriacontylsulfanylpropanoic acid
CID 175148208
azane;2-(1-carboxyethyldisulfanyl)propanoic acid
CID 173332153
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
5-(butyldisulfanyl)pentanoic acid
CID 10331157
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
CID 119193958
1-(butyltrisulfanyl)octane
CID 141156696
2-amino-3-(pentyldisulfanyl)propanoic acid
CID 3298047
2-(trisulfanyl)propanoic acid
CID 140986532
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830

Frequently Asked Questions

What is the IUPAC name of 2-(butyltrisulfanyl)propanoic acid?
The IUPAC name of 2-(butyltrisulfanyl)propanoic acid (CID 175454153) is 2-(butyltrisulfanyl)propanoic acid.
What is the SMILES notation for 2-(butyltrisulfanyl)propanoic acid?
The canonical SMILES for 2-(butyltrisulfanyl)propanoic acid is CCCCSSSC(C)C(=O)O.
What is the InChIKey of 2-(butyltrisulfanyl)propanoic acid?
The InChIKey is VNAVTXHMQNLODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S3/c1-3-4-5-10-12-11-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-(butyltrisulfanyl)propanoic acid?
2-(butyltrisulfanyl)propanoic acid has a molecular weight of 226.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butyltrisulfanyl)propanoic acid is sourced from PubChem (CID 175454153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).