1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene

C8H6BrF3S — CID 46738946

IUPAC1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene
SMILESCSc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C8H6BrF3S/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3
InChIKeyMJVCLKAKVIMBLZ-UHFFFAOYSA-N
MW271.10 g/mol
LogP4.19
Rot. Bonds1

About 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene

1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene (PubChem CID 46738946) has the molecular formula C8H6BrF3S and a molecular weight of 271.10 g/mol. Its IUPAC name is 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene
PubChem CID46738946
Molecular FormulaC8H6BrF3S
Molecular Weight271.10 g/mol
Exact Mass269.93
IUPAC Name1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene
SMILESCSc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C8H6BrF3S/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3
InChIKeyMJVCLKAKVIMBLZ-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)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-(Bromomethyl)-3-((trifluoromethyl)sulfanyl)benzene
CID 2777880
3-Bromo-5-(methylsulfanyl)benzonitrile
CID 91880746
1-Bromo-3-(trifluoromethylsulfanylmethyl)benzene
CID 9860260
1-Bromo-3-(methylsulfonyl)-5-(trifluoromethyl)benzene
CID 53216986
1-Bromo-2-propylsulfanyl-3-(trifluoromethyl)benzene
CID 146167337
2-Bromo-1-(propylthio)-4-(trifluoromethyl)benzene
CID 146165878
1-Bromo-4-methylthio-3-trifluorovinylbenzene
CID 622874
1-(Bromomethyl)-3-(difluoromethylsulfanyl)benzene
CID 2774173
[3-Bromo-5-(trifluoromethyl)phenyl]-pentafluoro-lambda6-sulfane
CID 10269364
Benzene, 1-bromo-2-(methylthio)-4-(trifluoromethyl)-
CID 11000144
1-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfanylbenzene
CID 17837206
3-Bromo-5-trifluoromethylphenyl 4-tolyl sulphide
CID 19764849

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene (CID 46738946) is 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene is CSc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene?
The InChIKey is MJVCLKAKVIMBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3S/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3.
What are the key properties of 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene?
1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene has a molecular weight of 271.10 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 46738946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).