1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene

C9H9BrF2S — CID 167528135

IUPAC1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene
SMILESCSc1cc(C)c(Br)cc1C(F)F
InChIInChI=1S/C9H9BrF2S/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4,9H,1-2H3
InChIKeyYEDQVKBUSDCSPZ-UHFFFAOYSA-N
MW267.14 g/mol
LogP4.42
Rot. Bonds2

About 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene

1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene (PubChem CID 167528135) has the molecular formula C9H9BrF2S and a molecular weight of 267.14 g/mol. Its IUPAC name is 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene
PubChem CID167528135
Molecular FormulaC9H9BrF2S
Molecular Weight267.14 g/mol
Exact Mass265.96
IUPAC Name1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene
SMILESCSc1cc(C)c(Br)cc1C(F)F
InChIInChI=1S/C9H9BrF2S/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4,9H,1-2H3
InChIKeyYEDQVKBUSDCSPZ-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.14
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene?
The IUPAC name of 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene (CID 167528135) is 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene is CSc1cc(C)c(Br)cc1C(F)F.
What is the InChIKey of 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene?
The InChIKey is YEDQVKBUSDCSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2S/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4,9H,1-2H3.
What are the key properties of 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene?
1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene has a molecular weight of 267.14 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene is sourced from PubChem (CID 167528135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).