1,1,1-trifluoro-3-phenylpropane-2-thiol

C9H9F3S — CID 71774417

IUPAC1,1,1-trifluoro-3-phenylpropane-2-thiol
SMILESFC(F)(F)C(S)Cc1ccccc1
InChIInChI=1S/C9H9F3S/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKeyJUNCASGKJURDEU-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.09
Rot. Bonds2

About 1,1,1-trifluoro-3-phenylpropane-2-thiol

1,1,1-trifluoro-3-phenylpropane-2-thiol (PubChem CID 71774417) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-phenylpropane-2-thiol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-phenylpropane-2-thiol
PubChem CID71774417
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name1,1,1-trifluoro-3-phenylpropane-2-thiol
SMILESFC(F)(F)C(S)Cc1ccccc1
InChIInChI=1S/C9H9F3S/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKeyJUNCASGKJURDEU-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene
CID 71651377
(1S)-1-chloro-2-phenylethanethiol
CID 124584825
N,N-diethyl-1,1,1-trifluoro-3-phenylpropan-2-amine
CID 101465412
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
1,3-diphenylpropan-2-ylsilane
CID 123615026
(2R,3R)-3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol
CID 28820182
ethane;2-methylpropylbenzene
CID 162200929
[(2R)-4,4,4-trifluoro-2-methylbutyl]benzene
CID 173350029
2-phenyl-1-trimethylsilylethanethiol
CID 3849322
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
2-(trifluoromethylsulfanyl)propylbenzene
CID 102526857
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-phenylpropane-2-thiol?
The IUPAC name of 1,1,1-trifluoro-3-phenylpropane-2-thiol (CID 71774417) is 1,1,1-trifluoro-3-phenylpropane-2-thiol.
What is the SMILES notation for 1,1,1-trifluoro-3-phenylpropane-2-thiol?
The canonical SMILES for 1,1,1-trifluoro-3-phenylpropane-2-thiol is FC(F)(F)C(S)Cc1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-3-phenylpropane-2-thiol?
The InChIKey is JUNCASGKJURDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2.
What are the key properties of 1,1,1-trifluoro-3-phenylpropane-2-thiol?
1,1,1-trifluoro-3-phenylpropane-2-thiol has a molecular weight of 206.23 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-phenylpropane-2-thiol is sourced from PubChem (CID 71774417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).