1-methyl-3-(trifluoromethylsulfinyl)benzene

C8H7F3OS — CID 54257585

IUPAC1-methyl-3-(trifluoromethylsulfinyl)benzene
SMILESCc1cccc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C8H7F3OS/c1-6-3-2-4-7(5-6)13(12)8(9,10)11/h2-5H,1H3
InChIKeyMJYMQSHSFHXPIP-UHFFFAOYSA-N
MW208.20 g/mol
LogP2.62
Rot. Bonds1

About 1-methyl-3-(trifluoromethylsulfinyl)benzene

1-methyl-3-(trifluoromethylsulfinyl)benzene (PubChem CID 54257585) has the molecular formula C8H7F3OS and a molecular weight of 208.20 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethylsulfinyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethylsulfinyl)benzene
PubChem CID54257585
Molecular FormulaC8H7F3OS
Molecular Weight208.20 g/mol
Exact Mass208.02
IUPAC Name1-methyl-3-(trifluoromethylsulfinyl)benzene
SMILESCc1cccc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C8H7F3OS/c1-6-3-2-4-7(5-6)13(12)8(9,10)11/h2-5H,1H3
InChIKeyMJYMQSHSFHXPIP-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methyl-3-(trifluoromethylsulfinyl)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

ethane;trifluoromethylsulfinylbenzene
CID 142140628
1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene
CID 134935462
3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide
CID 91444164
1-[2-chloro-5-(trifluoromethylsulfinyl)phenyl]-2-fluoro-3-methylbenzene
CID 144911819
4-(3-methylphenyl)sulfinylbutan-2-amine
CID 64654610
methyl-methylidene-(3-methylphenyl)-λ4-sulfane
CID 88589966
N-(4-fluorophenyl)-3-methylbenzenesulfinamide
CID 170976971
2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 107350479
N-methyl-2-(3-methylphenyl)sulfinylethanamine
CID 64655016
2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one
CID 142960653
2-fluoro-4-(trifluoromethylsulfinyl)aniline
CID 81190240
N-ethyl-1-(3-methylphenyl)sulfinylpropan-2-amine
CID 64656239

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethylsulfinyl)benzene?
The IUPAC name of 1-methyl-3-(trifluoromethylsulfinyl)benzene (CID 54257585) is 1-methyl-3-(trifluoromethylsulfinyl)benzene.
What is the SMILES notation for 1-methyl-3-(trifluoromethylsulfinyl)benzene?
The canonical SMILES for 1-methyl-3-(trifluoromethylsulfinyl)benzene is Cc1cccc(S(=O)C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(trifluoromethylsulfinyl)benzene?
The InChIKey is MJYMQSHSFHXPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3OS/c1-6-3-2-4-7(5-6)13(12)8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methyl-3-(trifluoromethylsulfinyl)benzene?
1-methyl-3-(trifluoromethylsulfinyl)benzene has a molecular weight of 208.20 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethylsulfinyl)benzene is sourced from PubChem (CID 54257585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).