3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid

C12H22F2O2S — CID 19598281

IUPAC3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid
SMILESCCCCCC(O)(CCCC)C(F)(F)C(=O)S
InChIInChI=1S/C12H22F2O2S/c1-3-5-7-9-11(16,8-6-4-2)12(13,14)10(15)17/h16H,3-9H2,1-2H3,(H,15,17)
InChIKeyCIXCOGRRUWDJSO-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.58
Rot. Bonds9

About 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid

3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid (PubChem CID 19598281) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid.

Molecular Properties

Compound Name3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid
PubChem CID19598281
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Name3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid
SMILESCCCCCC(O)(CCCC)C(F)(F)C(=O)S
InChIInChI=1S/C12H22F2O2S/c1-3-5-7-9-11(16,8-6-4-2)12(13,14)10(15)17/h16H,3-9H2,1-2H3,(H,15,17)
InChIKeyCIXCOGRRUWDJSO-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.58
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-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid
CID 19598275
2,2-dioctylundecanethioic S-acid
CID 87743498
2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 80558605
azane;5,6-dibutylundecane-5,6-diol;hydrate
CID 175455322
2,2-difluoroheptanoic acid
CID 14928309
2-decyl-2-hydroxybutanebis(thioic S-acid)
CID 23365048
9-fluoropentacosan-9-ol
CID 139794548
5,5-difluorodecan-4-one
CID 137420614
2-dodecoxy-2-dodecyltetradecanethioic S-acid
CID 88774756

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid?
The IUPAC name of 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid (CID 19598281) is 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid.
What is the SMILES notation for 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid?
The canonical SMILES for 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid is CCCCCC(O)(CCCC)C(F)(F)C(=O)S.
What is the InChIKey of 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid?
The InChIKey is CIXCOGRRUWDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-3-5-7-9-11(16,8-6-4-2)12(13,14)10(15)17/h16H,3-9H2,1-2H3,(H,15,17).
What are the key properties of 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid?
3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid has a molecular weight of 268.37 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid is sourced from PubChem (CID 19598281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).