2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol

C8H6ClF3S — CID 171004287

IUPAC2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol
SMILESCc1cc(Cl)c(S)c(C(F)(F)F)c1
InChIInChI=1S/C8H6ClF3S/c1-4-2-5(8(10,11)12)7(13)6(9)3-4/h2-3,13H,1H3
InChIKeyZVJZHQIMCNDZGB-UHFFFAOYSA-N
MW226.65 g/mol
LogP3.96
Rot. Bonds

About 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol

2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol (PubChem CID 171004287) has the molecular formula C8H6ClF3S and a molecular weight of 226.65 g/mol. Its IUPAC name is 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol
PubChem CID171004287
Molecular FormulaC8H6ClF3S
Molecular Weight226.65 g/mol
Exact Mass225.98
IUPAC Name2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol
SMILESCc1cc(Cl)c(S)c(C(F)(F)F)c1
InChIInChI=1S/C8H6ClF3S/c1-4-2-5(8(10,11)12)7(13)6(9)3-4/h2-3,13H,1H3
InChIKeyZVJZHQIMCNDZGB-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-fluoro-5-methyl-3-(trifluoromethyl)benzene;ethane
CID 145381877
5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
CID 21350863
1-chloro-5-methyl-2-propoxy-3-(trifluoromethyl)benzene
CID 146247201
4-methyl-2,6-bis(trifluoromethyl)aniline
CID 58782199
2,4-dichloro-5-(trifluoromethyl)benzenethiol
CID 121234788
2-chloro-6-[difluoro(phosphanyl)methyl]-N,4-dimethylaniline
CID 143122501
1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene
CID 171016336
2-(3-chloro-2,5-dimethylphenyl)propan-2-ol
CID 84668610
1-bromo-5-methyl-2,3-bis(trifluoromethyl)benzene
CID 135743181
2-amino-5-chloro-4-(trifluoromethyl)benzenethiol
CID 82548296
2-(aminomethyl)-4-methyl-6-(trifluoromethyl)phenol
CID 21416993
4-methyl-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 119021771

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol (CID 171004287) is 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol is Cc1cc(Cl)c(S)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol?
The InChIKey is ZVJZHQIMCNDZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3S/c1-4-2-5(8(10,11)12)7(13)6(9)3-4/h2-3,13H,1H3.
What are the key properties of 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol?
2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol has a molecular weight of 226.65 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 171004287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).