2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol

C9H17F3O2S2 — CID 100924794

IUPAC2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol
SMILESOCCSCCCC(F)C(F)(F)SCCO
InChIInChI=1S/C9H17F3O2S2/c10-8(2-1-5-15-6-3-13)9(11,12)16-7-4-14/h8,13-14H,1-7H2
InChIKeyTVYBLUHRNSTFER-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.15
Rot. Bonds10

About 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol

2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol (PubChem CID 100924794) has the molecular formula C9H17F3O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol
PubChem CID100924794
Molecular FormulaC9H17F3O2S2
Molecular Weight278.36 g/mol
Exact Mass278.06
IUPAC Name2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol
SMILESOCCSCCCC(F)C(F)(F)SCCO
InChIInChI=1S/C9H17F3O2S2/c10-8(2-1-5-15-6-3-13)9(11,12)16-7-4-14/h8,13-14H,1-7H2
InChIKeyTVYBLUHRNSTFER-UHFFFAOYSA-N
XLogP2.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-((5-((2-Hydroxyethyl)sulfanyl)pentyl)sulfanyl)ethan-1-ol
CID 223140
1,4-Bis(2-hydroxyethylthio)butane
CID 81927
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]ethanol
CID 13859683
2,2'-(Hexane-1,6-diylbis(thio))bisethanol
CID 79440
4-(Trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol
CID 18620449
2-(4,4,5,5,5-Pentafluoropentylthio)ethan-1-ol
CID 22033252
2-(3,3,3-Trifluoropropylsulfanyl)ethanol
CID 64567144
2-(4,4,4-Trifluorobutylsulfanyl)ethanol
CID 115514823
3-[2-(Trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol
CID 116616904
2-(5,5,5-Trifluoropentylsulfanyl)ethanol
CID 124292375
Ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol
CID 157327356
1-(2-Hydroxyethylthio)-4-(2-hydroxyethyldithio)butane
CID 91750946

Frequently Asked Questions

What is the IUPAC name of 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol?
The IUPAC name of 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol (CID 100924794) is 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol.
What is the SMILES notation for 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol?
The canonical SMILES for 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol is OCCSCCCC(F)C(F)(F)SCCO.
What is the InChIKey of 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol?
The InChIKey is TVYBLUHRNSTFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2S2/c10-8(2-1-5-15-6-3-13)9(11,12)16-7-4-14/h8,13-14H,1-7H2.
What are the key properties of 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol?
2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol has a molecular weight of 278.36 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5,5-trifluoro-5-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol is sourced from PubChem (CID 100924794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).