5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol

C11H13F3OS — CID 65142111

IUPAC5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol
SMILESOC(CCC(F)(F)F)CSc1ccccc1
InChIInChI=1S/C11H13F3OS/c12-11(13,14)7-6-9(15)8-16-10-4-2-1-3-5-10/h1-5,9,15H,6-8H2
InChIKeyWTAFGKSNNKNELC-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.48
Rot. Bonds5

About 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol

5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol (PubChem CID 65142111) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol.

Molecular Properties

Compound Name5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol
PubChem CID65142111
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol
SMILESOC(CCC(F)(F)F)CSc1ccccc1
InChIInChI=1S/C11H13F3OS/c12-11(13,14)7-6-9(15)8-16-10-4-2-1-3-5-10/h1-5,9,15H,6-8H2
InChIKeyWTAFGKSNNKNELC-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 69685
1-(Phenylthio)-2-propanol
CID 99788
3-(Phenylthio)-1,2-propanediol
CID 21231
((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
3-(Phenylsulfanyl)propan-1-ol
CID 5155841
4-Fluorophenyl 2-oxiranylmethyl sulfide
CID 588223
2-(4-Fluoro-phenylsulfanyl)-ethanol
CID 2759148
2-(Phenylsulfanyl)cyclohexanol
CID 278135
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
cis-(1R,2S)-2-phenylsulfanylcyclopentan-1-ol
CID 90662595
(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
2-(Phenylthio)-2,2-difluoroethanol
CID 51033051

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol?
The IUPAC name of 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol (CID 65142111) is 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol.
What is the SMILES notation for 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol?
The canonical SMILES for 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol is OC(CCC(F)(F)F)CSc1ccccc1.
What is the InChIKey of 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol?
The InChIKey is WTAFGKSNNKNELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c12-11(13,14)7-6-9(15)8-16-10-4-2-1-3-5-10/h1-5,9,15H,6-8H2.
What are the key properties of 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol?
5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol has a molecular weight of 250.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol is sourced from PubChem (CID 65142111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).