[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol

C9H9F3OS — CID 162580315

IUPAC[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol
SMILESCOc1ccc(CS)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F3OS/c1-13-7-3-2-6(5-14)8(4-7)9(10,11)12/h2-4,14H,5H2,1H3
InChIKeyJKIIUUGDNVFVDD-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.14
Rot. Bonds2

About [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol

[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol (PubChem CID 162580315) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol
PubChem CID162580315
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol
SMILESCOc1ccc(CS)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F3OS/c1-13-7-3-2-6(5-14)8(4-7)9(10,11)12/h2-4,14H,5H2,1H3
InChIKeyJKIIUUGDNVFVDD-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.14
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-methoxy-2-(trifluoromethyl)aniline
CID 22601721
3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84806155
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine
CID 117435551
4-methoxy-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 20755055
2-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-amine
CID 117337731
2-ethylsulfanyl-4-methoxy-1-(trifluoromethyl)benzene
CID 91876148
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 163867885
(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119313991
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
1-heptan-4-yl-4-methoxy-2-(trifluoromethyl)benzene
CID 134265966
2-(difluoromethoxy)-4-methoxy-1-(trifluoromethyl)benzene
CID 46311605

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol?
The IUPAC name of [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol (CID 162580315) is [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol.
What is the SMILES notation for [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol?
The canonical SMILES for [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol is COc1ccc(CS)c(C(F)(F)F)c1.
What is the InChIKey of [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol?
The InChIKey is JKIIUUGDNVFVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-13-7-3-2-6(5-14)8(4-7)9(10,11)12/h2-4,14H,5H2,1H3.
What are the key properties of [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol?
[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol has a molecular weight of 222.23 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(trifluoromethyl)phenyl]methanethiol is sourced from PubChem (CID 162580315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).