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

C8H6BrF3OS — CID 170998648

IUPAC1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene
SMILESCSc1ccc(Br)c(OC(F)(F)F)c1
InChIInChI=1S/C8H6BrF3OS/c1-14-5-2-3-6(9)7(4-5)13-8(10,11)12/h2-4H,1H3
InChIKeyKPWQZDMWVPOPAE-UHFFFAOYSA-N
MW287.10 g/mol
LogP4.07
Rot. Bonds2

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

1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene (PubChem CID 170998648) has the molecular formula C8H6BrF3OS and a molecular weight of 287.10 g/mol. Its IUPAC name is 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene
PubChem CID170998648
Molecular FormulaC8H6BrF3OS
Molecular Weight287.10 g/mol
Exact Mass285.93
IUPAC Name1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene
SMILESCSc1ccc(Br)c(OC(F)(F)F)c1
InChIInChI=1S/C8H6BrF3OS/c1-14-5-2-3-6(9)7(4-5)13-8(10,11)12/h2-4H,1H3
InChIKeyKPWQZDMWVPOPAE-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 123833545
1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999451
4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene
CID 170999546
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445
[4-methylsulfanyl-2-(trifluoromethoxy)phenyl]hydrazine
CID 151368533
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
1-bromo-3-fluoro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
CID 171033271
4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 23497475
[4-bromo-3-(trifluoromethoxy)phenoxy]-tert-butyl-dimethylsilane
CID 167714340
2-bromo-1-fluoro-4-methylsulfanylbenzene
CID 83409864
1,4-dibromo-2,3-difluoro-5-(trifluoromethoxy)benzene
CID 121228033
1-bromo-4-(3-bromopropyl)-2-(trifluoromethoxy)benzene
CID 119025050

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene (CID 170998648) is 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene is CSc1ccc(Br)c(OC(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene?
The InChIKey is KPWQZDMWVPOPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3OS/c1-14-5-2-3-6(9)7(4-5)13-8(10,11)12/h2-4H,1H3.
What are the key properties of 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene?
1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene has a molecular weight of 287.10 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 170998648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).