2-(dodecyltrisulfanyl)pentanoic acid

C17H34O2S3 — CID 175541282

IUPAC2-(dodecyltrisulfanyl)pentanoic acid
SMILESCCCCCCCCCCCCSSSC(CCC)C(=O)O
InChIInChI=1S/C17H34O2S3/c1-3-5-6-7-8-9-10-11-12-13-15-20-22-21-16(14-4-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChIKeyWGTHBKPBNFCONE-UHFFFAOYSA-N
MW366.66 g/mol
LogP7.19
Rot. Bonds17

About 2-(dodecyltrisulfanyl)pentanoic acid

2-(dodecyltrisulfanyl)pentanoic acid (PubChem CID 175541282) has the molecular formula C17H34O2S3 and a molecular weight of 366.66 g/mol. Its IUPAC name is 2-(dodecyltrisulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-(dodecyltrisulfanyl)pentanoic acid
PubChem CID175541282
Molecular FormulaC17H34O2S3
Molecular Weight366.66 g/mol
Exact Mass366.17
IUPAC Name2-(dodecyltrisulfanyl)pentanoic acid
SMILESCCCCCCCCCCCCSSSC(CCC)C(=O)O
InChIInChI=1S/C17H34O2S3/c1-3-5-6-7-8-9-10-11-12-13-15-20-22-21-16(14-4-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChIKeyWGTHBKPBNFCONE-UHFFFAOYSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 57.19
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-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-(decasulfanyl)decanoic acid
CID 162351605
2-(butyltrisulfanyl)propanoic acid
CID 175454153
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
2-undecylsulfanylbutanoic acid
CID 175534549
2-tridecanoylsulfanylpentanoic acid
CID 175528257
1-(hexyltrisulfanyl)octadecane
CID 140815608
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-dodecylsulfanylpentanamide
CID 89267031
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
1-(butyltrisulfanyl)octane
CID 141156696

Frequently Asked Questions

What is the IUPAC name of 2-(dodecyltrisulfanyl)pentanoic acid?
The IUPAC name of 2-(dodecyltrisulfanyl)pentanoic acid (CID 175541282) is 2-(dodecyltrisulfanyl)pentanoic acid.
What is the SMILES notation for 2-(dodecyltrisulfanyl)pentanoic acid?
The canonical SMILES for 2-(dodecyltrisulfanyl)pentanoic acid is CCCCCCCCCCCCSSSC(CCC)C(=O)O.
What is the InChIKey of 2-(dodecyltrisulfanyl)pentanoic acid?
The InChIKey is WGTHBKPBNFCONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2S3/c1-3-5-6-7-8-9-10-11-12-13-15-20-22-21-16(14-4-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19).
What are the key properties of 2-(dodecyltrisulfanyl)pentanoic acid?
2-(dodecyltrisulfanyl)pentanoic acid has a molecular weight of 366.66 g/mol, XLogP of 7.19, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecyltrisulfanyl)pentanoic acid is sourced from PubChem (CID 175541282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).