13-(2-sulfanylcyclopentyl)tridecanoic acid

C18H34O2S — CID 87483941

IUPAC13-(2-sulfanylcyclopentyl)tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC1CCCC1S
InChIInChI=1S/C18H34O2S/c19-18(20)15-10-8-6-4-2-1-3-5-7-9-12-16-13-11-14-17(16)21/h16-17,21H,1-15H2,(H,19,20)
InChIKeyBKTABBGXUFPDPD-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.85
Rot. Bonds13

About 13-(2-sulfanylcyclopentyl)tridecanoic acid

13-(2-sulfanylcyclopentyl)tridecanoic acid (PubChem CID 87483941) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is 13-(2-sulfanylcyclopentyl)tridecanoic acid.

Molecular Properties

Compound Name13-(2-sulfanylcyclopentyl)tridecanoic acid
PubChem CID87483941
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name13-(2-sulfanylcyclopentyl)tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC1CCCC1S
InChIInChI=1S/C18H34O2S/c19-18(20)15-10-8-6-4-2-1-3-5-7-9-12-16-13-11-14-17(16)21/h16-17,21H,1-15H2,(H,19,20)
InChIKeyBKTABBGXUFPDPD-UHFFFAOYSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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5-[(2S,3S)-2-amino-3-hydroxycyclohexyl]pentanoic acid
CID 57307550
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
7-[(1S,2R)-2-(4-hydroxyoctyl)cyclopentyl]heptanoic acid
CID 22788958
7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid
CID 18594595
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
19-cyclohexylnonadecanoic acid
CID 71352938
7-cyclohexylheptanoic acid
CID 71560336
7-(2-cyclopropylcyclopropyl)heptanoic acid
CID 85185916

Frequently Asked Questions

What is the IUPAC name of 13-(2-sulfanylcyclopentyl)tridecanoic acid?
The IUPAC name of 13-(2-sulfanylcyclopentyl)tridecanoic acid (CID 87483941) is 13-(2-sulfanylcyclopentyl)tridecanoic acid.
What is the SMILES notation for 13-(2-sulfanylcyclopentyl)tridecanoic acid?
The canonical SMILES for 13-(2-sulfanylcyclopentyl)tridecanoic acid is O=C(O)CCCCCCCCCCCCC1CCCC1S.
What is the InChIKey of 13-(2-sulfanylcyclopentyl)tridecanoic acid?
The InChIKey is BKTABBGXUFPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S/c19-18(20)15-10-8-6-4-2-1-3-5-7-9-12-16-13-11-14-17(16)21/h16-17,21H,1-15H2,(H,19,20).
What are the key properties of 13-(2-sulfanylcyclopentyl)tridecanoic acid?
13-(2-sulfanylcyclopentyl)tridecanoic acid has a molecular weight of 314.54 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-sulfanylcyclopentyl)tridecanoic acid is sourced from PubChem (CID 87483941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).