2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol

C9H8ClF3OS — CID 14570670

IUPAC2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol
SMILESOc1ccccc1SC(CCl)C(F)(F)F
InChIInChI=1S/C9H8ClF3OS/c10-5-8(9(11,12)13)15-7-4-2-1-3-6(7)14/h1-4,8,14H,5H2
InChIKeyJLKIVGJZBMRIRP-UHFFFAOYSA-N
MW256.68 g/mol
LogP3.65
Rot. Bonds3

About 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol

2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol (PubChem CID 14570670) has the molecular formula C9H8ClF3OS and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol.

Molecular Properties

Compound Name2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol
PubChem CID14570670
Molecular FormulaC9H8ClF3OS
Molecular Weight256.68 g/mol
Exact Mass255.99
IUPAC Name2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol
SMILESOc1ccccc1SC(CCl)C(F)(F)F
InChIInChI=1S/C9H8ClF3OS/c10-5-8(9(11,12)13)15-7-4-2-1-3-6(7)14/h1-4,8,14H,5H2
InChIKeyJLKIVGJZBMRIRP-UHFFFAOYSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(trifluoromethyldisulfanyl)phenol
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4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
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2-[2-chloro-1-(2-hydroxyphenyl)ethyl]phenol
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1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one
CID 14812087
[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene
CID 71651377
2-(2-phenylethylsulfanyl)phenol
CID 10823369
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CID 12567444
dichloro-phenyl-(3,3,4,4-tetrafluorobutyl)silane
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CID 86096922

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol?
The IUPAC name of 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol (CID 14570670) is 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol.
What is the SMILES notation for 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol?
The canonical SMILES for 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol is Oc1ccccc1SC(CCl)C(F)(F)F.
What is the InChIKey of 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol?
The InChIKey is JLKIVGJZBMRIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3OS/c10-5-8(9(11,12)13)15-7-4-2-1-3-6(7)14/h1-4,8,14H,5H2.
What are the key properties of 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol?
2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol has a molecular weight of 256.68 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylphenol is sourced from PubChem (CID 14570670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).