1-methoxy-4-(trifluoromethylsulfanyl)benzene

C8H7F3OS — CID 12804444

IUPAC1-methoxy-4-(trifluoromethylsulfanyl)benzene
SMILESCOc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C8H7F3OS/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3
InChIKeyPLIVNXMRWMEULU-UHFFFAOYSA-N
MW208.20 g/mol
LogP3.31
Rot. Bonds2

About 1-methoxy-4-(trifluoromethylsulfanyl)benzene

1-methoxy-4-(trifluoromethylsulfanyl)benzene (PubChem CID 12804444) has the molecular formula C8H7F3OS and a molecular weight of 208.20 g/mol. Its IUPAC name is 1-methoxy-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(trifluoromethylsulfanyl)benzene
PubChem CID12804444
Molecular FormulaC8H7F3OS
Molecular Weight208.20 g/mol
Exact Mass208.02
IUPAC Name1-methoxy-4-(trifluoromethylsulfanyl)benzene
SMILESCOc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C8H7F3OS/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3
InChIKeyPLIVNXMRWMEULU-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methoxy-4-(trifluoromethylsulfanyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-methoxy-4-(trifluoromethylsulfanyl)benzene (CID 12804444) is 1-methoxy-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-methoxy-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-methoxy-4-(trifluoromethylsulfanyl)benzene is COc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is PLIVNXMRWMEULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3OS/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methoxy-4-(trifluoromethylsulfanyl)benzene?
1-methoxy-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 208.20 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 12804444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).