2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol

C8H7F3OS — CID 90402537

IUPAC2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol
SMILESOC(c1ccc(S)cc1)C(F)(F)F
InChIInChI=1S/C8H7F3OS/c9-8(10,11)7(12)5-1-3-6(13)4-2-5/h1-4,7,12-13H
InChIKeyKINPQUZNRUFGQU-UHFFFAOYSA-N
MW208.20 g/mol
LogP2.57
Rot. Bonds1

About 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol

2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol (PubChem CID 90402537) has the molecular formula C8H7F3OS and a molecular weight of 208.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol
PubChem CID90402537
Molecular FormulaC8H7F3OS
Molecular Weight208.20 g/mol
Exact Mass208.02
IUPAC Name2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol
SMILESOC(c1ccc(S)cc1)C(F)(F)F
InChIInChI=1S/C8H7F3OS/c9-8(10,11)7(12)5-1-3-6(13)4-2-5/h1-4,7,12-13H
InChIKeyKINPQUZNRUFGQU-UHFFFAOYSA-N
XLogP2.57
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2,2,2-trifluoro-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]ethanol
CID 129388575
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
4-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenol
CID 11021882
1-(4-ethenylphenyl)-2,2,2-trifluoroethanol
CID 20741103
(1S)-1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol
CID 11413331
2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol
CID 164878110
(2S)-2-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]propanoic acid
CID 15941789
1-[4-(3-aminopropyl)phenyl]-2,2,2-trifluoroethanol
CID 69251784
1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol
CID 123962628
4-(difluoromethyl)benzenethiol
CID 19436147
(1R)-2,2,2-trifluoro-1-(6-fluoro-3-pyridinyl)ethanol
CID 124707954
(1R)-2,2,2-trifluoro-1-(4-prop-2-enoxyphenyl)ethanol
CID 71494810

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol (CID 90402537) is 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol is OC(c1ccc(S)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol?
The InChIKey is KINPQUZNRUFGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3OS/c9-8(10,11)7(12)5-1-3-6(13)4-2-5/h1-4,7,12-13H.
What are the key properties of 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol?
2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol has a molecular weight of 208.20 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanol is sourced from PubChem (CID 90402537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).