4-methoxy-2-(trifluoromethoxy)benzenethiol

C8H7F3O2S — CID 170998408

IUPAC4-methoxy-2-(trifluoromethoxy)benzenethiol
SMILESCOc1ccc(S)c(OC(F)(F)F)c1
InChIInChI=1S/C8H7F3O2S/c1-12-5-2-3-7(14)6(4-5)13-8(9,10)11/h2-4,14H,1H3
InChIKeyIWZSQEIIUZZPJG-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.88
Rot. Bonds2

About 4-methoxy-2-(trifluoromethoxy)benzenethiol

4-methoxy-2-(trifluoromethoxy)benzenethiol (PubChem CID 170998408) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethoxy)benzenethiol
PubChem CID170998408
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Name4-methoxy-2-(trifluoromethoxy)benzenethiol
SMILESCOc1ccc(S)c(OC(F)(F)F)c1
InChIInChI=1S/C8H7F3O2S/c1-12-5-2-3-7(14)6(4-5)13-8(9,10)11/h2-4,14H,1H3
InChIKeyIWZSQEIIUZZPJG-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-2-(trifluoromethoxy)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-iodo-4-methoxy-2-(trifluoromethoxy)benzene
CID 53415973
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
1,2,3,4,5-pentafluoro-6-[5-methoxy-2-(trifluoromethoxy)phenyl]benzene
CID 134630267
4-sulfanyl-3-(trifluoromethoxy)benzenesulfonamide
CID 170999351
2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol
CID 58219139
1-iodo-2-methoxy-4-(trifluoromethoxy)benzene
CID 53415972
2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893691
[4-methoxy-2-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 118801497
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170879632
2-(difluoromethoxy)-4-methoxy-1-(trifluoromethyl)benzene
CID 46311605

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethoxy)benzenethiol?
The IUPAC name of 4-methoxy-2-(trifluoromethoxy)benzenethiol (CID 170998408) is 4-methoxy-2-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 4-methoxy-2-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 4-methoxy-2-(trifluoromethoxy)benzenethiol is COc1ccc(S)c(OC(F)(F)F)c1.
What is the InChIKey of 4-methoxy-2-(trifluoromethoxy)benzenethiol?
The InChIKey is IWZSQEIIUZZPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c1-12-5-2-3-7(14)6(4-5)13-8(9,10)11/h2-4,14H,1H3.
What are the key properties of 4-methoxy-2-(trifluoromethoxy)benzenethiol?
4-methoxy-2-(trifluoromethoxy)benzenethiol has a molecular weight of 224.20 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 170998408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).