[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol

C9H9F3S2 — CID 89093308

IUPAC[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol
SMILESCSc1ccc(CS)cc1C(F)(F)F
InChIInChI=1S/C9H9F3S2/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4,13H,5H2,1H3
InChIKeyCBHRNAWZCMCAAV-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.86
Rot. Bonds2

About [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol

[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol (PubChem CID 89093308) has the molecular formula C9H9F3S2 and a molecular weight of 238.30 g/mol. Its IUPAC name is [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol
PubChem CID89093308
Molecular FormulaC9H9F3S2
Molecular Weight238.30 g/mol
Exact Mass238.01
IUPAC Name[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol
SMILESCSc1ccc(CS)cc1C(F)(F)F
InChIInChI=1S/C9H9F3S2/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4,13H,5H2,1H3
InChIKeyCBHRNAWZCMCAAV-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-methylsulfanylphenyl)methanethiol
CID 116998535
4-(2,3-dimethylbutyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 163781390
4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine
CID 134459780
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
4-fluoro-2-methylsulfanyl-1-(trifluoromethyl)benzene
CID 129162706
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
CID 107772234
3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
CID 107772317
2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol
CID 87792437
1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 67073311
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
1-fluoro-4-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene
CID 59545613
3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 107290244

Frequently Asked Questions

What is the IUPAC name of [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol?
The IUPAC name of [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol (CID 89093308) is [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol.
What is the SMILES notation for [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol?
The canonical SMILES for [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol is CSc1ccc(CS)cc1C(F)(F)F.
What is the InChIKey of [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol?
The InChIKey is CBHRNAWZCMCAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S2/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4,13H,5H2,1H3.
What are the key properties of [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol?
[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol has a molecular weight of 238.30 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol is sourced from PubChem (CID 89093308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).