5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid

C11H20O2S3 — CID 175026049

IUPAC5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid
SMILESO=C(O)CCCCC1CCC(S)C(S)C1S
InChIInChI=1S/C11H20O2S3/c12-9(13)4-2-1-3-7-5-6-8(14)11(16)10(7)15/h7-8,10-11,14-16H,1-6H2,(H,12,13)
InChIKeyGAJDKRLMKKAVNA-UHFFFAOYSA-N
MW280.48 g/mol
LogP2.94
Rot. Bonds5

About 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid

5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid (PubChem CID 175026049) has the molecular formula C11H20O2S3 and a molecular weight of 280.48 g/mol. Its IUPAC name is 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid.

Molecular Properties

Compound Name5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid
PubChem CID175026049
Molecular FormulaC11H20O2S3
Molecular Weight280.48 g/mol
Exact Mass280.06
IUPAC Name5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid
SMILESO=C(O)CCCCC1CCC(S)C(S)C1S
InChIInChI=1S/C11H20O2S3/c12-9(13)4-2-1-3-7-5-6-8(14)11(16)10(7)15/h7-8,10-11,14-16H,1-6H2,(H,12,13)
InChIKeyGAJDKRLMKKAVNA-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

13-(2-sulfanylcyclopentyl)tridecanoic acid
CID 87483941
5-(2-bicyclo[3.2.1]octanyl)pentanoic acid
CID 21325432
8-cyclobutyloctanoic acid
CID 72551210
5-(2-aminocyclopentyl)pentanoic acid
CID 163221565
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-(2-cyclopropylcyclopropyl)heptanoic acid
CID 85185916
5-(oxolan-3-yl)pentanoic acid
CID 142409072
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495

Frequently Asked Questions

What is the IUPAC name of 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid?
The IUPAC name of 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid (CID 175026049) is 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid.
What is the SMILES notation for 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid?
The canonical SMILES for 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid is O=C(O)CCCCC1CCC(S)C(S)C1S.
What is the InChIKey of 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid?
The InChIKey is GAJDKRLMKKAVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S3/c12-9(13)4-2-1-3-7-5-6-8(14)11(16)10(7)15/h7-8,10-11,14-16H,1-6H2,(H,12,13).
What are the key properties of 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid?
5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid has a molecular weight of 280.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid is sourced from PubChem (CID 175026049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).