2-hexyl-2-hydroxyoctanethioic S-acid

C14H28O2S — CID 88618272

IUPAC2-hexyl-2-hydroxyoctanethioic S-acid
SMILESCCCCCCC(O)(CCCCCC)C(=O)S
InChIInChI=1S/C14H28O2S/c1-3-5-7-9-11-14(16,13(15)17)12-10-8-6-4-2/h16H,3-12H2,1-2H3,(H,15,17)
InChIKeyFRGJITCAMPORIM-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.11
Rot. Bonds11

About 2-hexyl-2-hydroxyoctanethioic S-acid

2-hexyl-2-hydroxyoctanethioic S-acid (PubChem CID 88618272) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 2-hexyl-2-hydroxyoctanethioic S-acid.

Molecular Properties

Compound Name2-hexyl-2-hydroxyoctanethioic S-acid
PubChem CID88618272
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name2-hexyl-2-hydroxyoctanethioic S-acid
SMILESCCCCCCC(O)(CCCCCC)C(=O)S
InChIInChI=1S/C14H28O2S/c1-3-5-7-9-11-14(16,13(15)17)12-10-8-6-4-2/h16H,3-12H2,1-2H3,(H,15,17)
InChIKeyFRGJITCAMPORIM-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-2-hydroxybutanebis(thioic S-acid)
CID 23365048
2,2-dioctylundecanethioic S-acid
CID 87743498
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-ethyl-2-hydroxyoctadecanoic acid
CID 23182335
2-hydroxy-2-(hydroxymethyl)decanamide
CID 87546710
2-hydroxy-2-(hydroxymethyl)octanamide
CID 87546274
3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid
CID 19598281
2-hydroxy-2-icosylbutanedioic acid
CID 18762279

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-hydroxyoctanethioic S-acid?
The IUPAC name of 2-hexyl-2-hydroxyoctanethioic S-acid (CID 88618272) is 2-hexyl-2-hydroxyoctanethioic S-acid.
What is the SMILES notation for 2-hexyl-2-hydroxyoctanethioic S-acid?
The canonical SMILES for 2-hexyl-2-hydroxyoctanethioic S-acid is CCCCCCC(O)(CCCCCC)C(=O)S.
What is the InChIKey of 2-hexyl-2-hydroxyoctanethioic S-acid?
The InChIKey is FRGJITCAMPORIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-3-5-7-9-11-14(16,13(15)17)12-10-8-6-4-2/h16H,3-12H2,1-2H3,(H,15,17).
What are the key properties of 2-hexyl-2-hydroxyoctanethioic S-acid?
2-hexyl-2-hydroxyoctanethioic S-acid has a molecular weight of 260.44 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-hydroxyoctanethioic S-acid is sourced from PubChem (CID 88618272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).