2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol

C21H33F3OS — CID 162744380

IUPAC2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol
SMILESOCCSCCCCCCCCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H33F3OS/c22-21(23,24)20-14-12-19(13-15-20)11-9-7-5-3-1-2-4-6-8-10-17-26-18-16-25/h12-15,25H,1-11,16-18H2
InChIKeySMXLXCQMZJYFKY-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.87
Rot. Bonds15

About 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol

2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol (PubChem CID 162744380) has the molecular formula C21H33F3OS and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol
PubChem CID162744380
Molecular FormulaC21H33F3OS
Molecular Weight390.56 g/mol
Exact Mass390.22
IUPAC Name2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol
SMILESOCCSCCCCCCCCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H33F3OS/c22-21(23,24)20-14-12-19(13-15-20)11-9-7-5-3-1-2-4-6-8-10-17-26-18-16-25/h12-15,25H,1-11,16-18H2
InChIKeySMXLXCQMZJYFKY-UHFFFAOYSA-N
XLogP6.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol
CID 44569912
2-(Benzylthio)ethanol
CID 77486
2-((2-Phenylethyl)thio)ethanol
CID 19605
3-[(4-Dodecylphenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76316562
3-(Benzylsulfanyl)propan-1-ol
CID 346012
2-[(4-Fluorobenzyl)thio]ethanol
CID 335545
1,4-Bis(hydroxyethylthiomethyl)benzene
CID 261815
2-[(3-Fluorobenzyl)thio]ethanol
CID 12779321
(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol
CID 25049747
1,3-Bis((4-fluorobenzyl)thio)propan-2-ol
CID 155919957
6-(1-Fluoro-2,2-diphenylethenyl)sulfanylhexan-1-ol
CID 176422311
5-Phenyl-4-(trifluoromethylsulfanyl)pentan-1-ol
CID 177856264

Frequently Asked Questions

What is the IUPAC name of 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol?
The IUPAC name of 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol (CID 162744380) is 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol.
What is the SMILES notation for 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol?
The canonical SMILES for 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol is OCCSCCCCCCCCCCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol?
The InChIKey is SMXLXCQMZJYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3OS/c22-21(23,24)20-14-12-19(13-15-20)11-9-7-5-3-1-2-4-6-8-10-17-26-18-16-25/h12-15,25H,1-11,16-18H2.
What are the key properties of 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol?
2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol has a molecular weight of 390.56 g/mol, XLogP of 6.87, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[4-(trifluoromethyl)phenyl]dodecylsulfanyl]ethanol is sourced from PubChem (CID 162744380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).