2-tridecanoylsulfanylpentanoic acid

C18H34O3S — CID 175528257

IUPAC2-tridecanoylsulfanylpentanoic acid
SMILESCCCCCCCCCCCCC(=O)SC(CCC)C(=O)O
InChIInChI=1S/C18H34O3S/c1-3-5-6-7-8-9-10-11-12-13-15-17(19)22-16(14-4-2)18(20)21/h16H,3-15H2,1-2H3,(H,20,21)
InChIKeyQQAVDKOMEDMHAI-UHFFFAOYSA-N
MW330.53 g/mol
LogP5.81
Rot. Bonds15

About 2-tridecanoylsulfanylpentanoic acid

2-tridecanoylsulfanylpentanoic acid (PubChem CID 175528257) has the molecular formula C18H34O3S and a molecular weight of 330.53 g/mol. Its IUPAC name is 2-tridecanoylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-tridecanoylsulfanylpentanoic acid
PubChem CID175528257
Molecular FormulaC18H34O3S
Molecular Weight330.53 g/mol
Exact Mass330.22
IUPAC Name2-tridecanoylsulfanylpentanoic acid
SMILESCCCCCCCCCCCCC(=O)SC(CCC)C(=O)O
InChIInChI=1S/C18H34O3S/c1-3-5-6-7-8-9-10-11-12-13-15-17(19)22-16(14-4-2)18(20)21/h16H,3-15H2,1-2H3,(H,20,21)
InChIKeyQQAVDKOMEDMHAI-UHFFFAOYSA-N
XLogP5.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
2-ethylsulfanylcarbonylsulfanylpentanoic acid
CID 175830913
2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid
CID 174999427
2-(dodecyltrisulfanyl)pentanoic acid
CID 175541282
2-dodecylsulfanylhexanoic acid
CID 89266983
2-(disulfanyl)undecanoic acid
CID 141134251
2-hexadecylsulfanylhexanoic acid
CID 58722589
S-octanoyl octanethioate
CID 12951368
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
2-undecylsulfanylbutanoic acid
CID 175534549

Frequently Asked Questions

What is the IUPAC name of 2-tridecanoylsulfanylpentanoic acid?
The IUPAC name of 2-tridecanoylsulfanylpentanoic acid (CID 175528257) is 2-tridecanoylsulfanylpentanoic acid.
What is the SMILES notation for 2-tridecanoylsulfanylpentanoic acid?
The canonical SMILES for 2-tridecanoylsulfanylpentanoic acid is CCCCCCCCCCCCC(=O)SC(CCC)C(=O)O.
What is the InChIKey of 2-tridecanoylsulfanylpentanoic acid?
The InChIKey is QQAVDKOMEDMHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3S/c1-3-5-6-7-8-9-10-11-12-13-15-17(19)22-16(14-4-2)18(20)21/h16H,3-15H2,1-2H3,(H,20,21).
What are the key properties of 2-tridecanoylsulfanylpentanoic acid?
2-tridecanoylsulfanylpentanoic acid has a molecular weight of 330.53 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecanoylsulfanylpentanoic acid is sourced from PubChem (CID 175528257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).