[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol

C10H11F3S — CID 135041720

IUPAC[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol
SMILESCC(c1cccc(CS)c1)C(F)(F)F
InChIInChI=1S/C10H11F3S/c1-7(10(11,12)13)9-4-2-3-8(5-9)6-14/h2-5,7,14H,6H2,1H3
InChIKeyWXPFFLANEUYFQM-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.78
Rot. Bonds2

About [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol

[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol (PubChem CID 135041720) has the molecular formula C10H11F3S and a molecular weight of 220.26 g/mol. Its IUPAC name is [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol.

Molecular Properties

Compound Name[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol
PubChem CID135041720
Molecular FormulaC10H11F3S
Molecular Weight220.26 g/mol
Exact Mass220.05
IUPAC Name[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol
SMILESCC(c1cccc(CS)c1)C(F)(F)F
InChIInChI=1S/C10H11F3S/c1-7(10(11,12)13)9-4-2-3-8(5-9)6-14/h2-5,7,14H,6H2,1H3
InChIKeyWXPFFLANEUYFQM-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.78
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

1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene
CID 83381765
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
[3-(3,3-dimethylbutan-2-yl)phenyl]methanamine
CID 115018814
1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol
CID 170817395
1-[3-(2-fluoro-2-methylpropyl)phenyl]ethanamine
CID 84666435
1-ethyl-3-(2,2,2-trifluoro-1-phenylethyl)benzene
CID 57169339
1-(3-ethylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 103312595
[3-(1,2,2,2-tetrafluoroethyl)phenyl]methanamine
CID 83856265
1-(2,2-difluoroethyl)-3-propan-2-ylbenzene
CID 177118676
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
[3-(2,3-diethylpentyl)phenyl]methanethiol
CID 166686523
[3-(1-fluoro-2-methylpropyl)phenyl]methanamine
CID 83856261

Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol?
The IUPAC name of [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol (CID 135041720) is [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol.
What is the SMILES notation for [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol?
The canonical SMILES for [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol is CC(c1cccc(CS)c1)C(F)(F)F.
What is the InChIKey of [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol?
The InChIKey is WXPFFLANEUYFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3S/c1-7(10(11,12)13)9-4-2-3-8(5-9)6-14/h2-5,7,14H,6H2,1H3.
What are the key properties of [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol?
[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol has a molecular weight of 220.26 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol is sourced from PubChem (CID 135041720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).