1-bromo-2-(3-methylbutylsulfanyl)benzene

C11H15BrS — CID 91658466

IUPAC1-bromo-2-(3-methylbutylsulfanyl)benzene
SMILESCC(C)CCSc1ccccc1Br
InChIInChI=1S/C11H15BrS/c1-9(2)7-8-13-11-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3
InChIKeyOIQHXFKJOQRZSF-UHFFFAOYSA-N
MW259.21 g/mol
LogP4.59
Rot. Bonds4

About 1-bromo-2-(3-methylbutylsulfanyl)benzene

1-bromo-2-(3-methylbutylsulfanyl)benzene (PubChem CID 91658466) has the molecular formula C11H15BrS and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-bromo-2-(3-methylbutylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(3-methylbutylsulfanyl)benzene
PubChem CID91658466
Molecular FormulaC11H15BrS
Molecular Weight259.21 g/mol
Exact Mass258.01
IUPAC Name1-bromo-2-(3-methylbutylsulfanyl)benzene
SMILESCC(C)CCSc1ccccc1Br
InChIInChI=1S/C11H15BrS/c1-9(2)7-8-13-11-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3
InChIKeyOIQHXFKJOQRZSF-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-methylbutylsulfanyl)benzene?
The IUPAC name of 1-bromo-2-(3-methylbutylsulfanyl)benzene (CID 91658466) is 1-bromo-2-(3-methylbutylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-2-(3-methylbutylsulfanyl)benzene?
The canonical SMILES for 1-bromo-2-(3-methylbutylsulfanyl)benzene is CC(C)CCSc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(3-methylbutylsulfanyl)benzene?
The InChIKey is OIQHXFKJOQRZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrS/c1-9(2)7-8-13-11-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-bromo-2-(3-methylbutylsulfanyl)benzene?
1-bromo-2-(3-methylbutylsulfanyl)benzene has a molecular weight of 259.21 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-methylbutylsulfanyl)benzene is sourced from PubChem (CID 91658466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).