4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride

C9H6ClF3OS — CID 87540126

IUPAC4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
SMILESCOc1ccc(C(=S)Cl)cc1C(F)(F)F
InChIInChI=1S/C9H6ClF3OS/c1-14-7-3-2-5(8(10)15)4-6(7)9(11,12)13/h2-4H,1H3
InChIKeyGFASUYDVUXZLOI-UHFFFAOYSA-N
MW254.66 g/mol
LogP3.63
Rot. Bonds2

About 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride

4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride (PubChem CID 87540126) has the molecular formula C9H6ClF3OS and a molecular weight of 254.66 g/mol. Its IUPAC name is 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride.

Molecular Properties

Compound Name4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
PubChem CID87540126
Molecular FormulaC9H6ClF3OS
Molecular Weight254.66 g/mol
Exact Mass253.98
IUPAC Name4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
SMILESCOc1ccc(C(=S)Cl)cc1C(F)(F)F
InChIInChI=1S/C9H6ClF3OS/c1-14-7-3-2-5(8(10)15)4-6(7)9(11,12)13/h2-4H,1H3
InChIKeyGFASUYDVUXZLOI-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride 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

methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
CID 146008962
N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide
CID 67582144
4-ethoxy-1-methoxy-2-(trifluoromethyl)benzene
CID 175522284
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
4-[4-methoxy-3-(trifluoromethyl)phenyl]sulfanylphenol
CID 91879718
(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802996
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151393915

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride?
The IUPAC name of 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride (CID 87540126) is 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride.
What is the SMILES notation for 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride?
The canonical SMILES for 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride is COc1ccc(C(=S)Cl)cc1C(F)(F)F.
What is the InChIKey of 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride?
The InChIKey is GFASUYDVUXZLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3OS/c1-14-7-3-2-5(8(10)15)4-6(7)9(11,12)13/h2-4H,1H3.
What are the key properties of 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride?
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride has a molecular weight of 254.66 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride is sourced from PubChem (CID 87540126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).