1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene

C8H6ClF3OS — CID 170998677

IUPAC1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
SMILESCSc1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C8H6ClF3OS/c1-14-7-4-5(2-3-6(7)9)13-8(10,11)12/h2-4H,1H3
InChIKeyJFMRHGJDLGOUOQ-UHFFFAOYSA-N
MW242.65 g/mol
LogP3.96
Rot. Bonds2

About 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene

1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene (PubChem CID 170998677) has the molecular formula C8H6ClF3OS and a molecular weight of 242.65 g/mol. Its IUPAC name is 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
PubChem CID170998677
Molecular FormulaC8H6ClF3OS
Molecular Weight242.65 g/mol
Exact Mass241.98
IUPAC Name1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
SMILESCSc1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C8H6ClF3OS/c1-14-7-4-5(2-3-6(7)9)13-8(10,11)12/h2-4H,1H3
InChIKeyJFMRHGJDLGOUOQ-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene 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-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751
1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
CID 170836527
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854
1,2,4-trichloro-5-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119003676
[2-chloro-5-(trifluoromethoxy)phenyl]-trifluoroboranuide
CID 167717521
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
[2-chloro-5-(trifluoromethoxy)phenyl]methanamine
CID 118990752
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene (CID 170998677) is 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene is CSc1cc(OC(F)(F)F)ccc1Cl.
What is the InChIKey of 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene?
The InChIKey is JFMRHGJDLGOUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3OS/c1-14-7-4-5(2-3-6(7)9)13-8(10,11)12/h2-4H,1H3.
What are the key properties of 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene?
1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene has a molecular weight of 242.65 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 170998677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).