1-bromo-4-(2-methylpropylsulfanyl)benzene

C10H13BrS — CID 12521241

IUPAC1-bromo-4-(2-methylpropylsulfanyl)benzene
SMILESCC(C)CSc1ccc(Br)cc1
InChIInChI=1S/C10H13BrS/c1-8(2)7-12-10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyMAWUDDUCAJYPPS-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.20
Rot. Bonds3

About 1-bromo-4-(2-methylpropylsulfanyl)benzene

1-bromo-4-(2-methylpropylsulfanyl)benzene (PubChem CID 12521241) has the molecular formula C10H13BrS and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-bromo-4-(2-methylpropylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-methylpropylsulfanyl)benzene
PubChem CID12521241
Molecular FormulaC10H13BrS
Molecular Weight245.19 g/mol
Exact Mass243.99
IUPAC Name1-bromo-4-(2-methylpropylsulfanyl)benzene
SMILESCC(C)CSc1ccc(Br)cc1
InChIInChI=1S/C10H13BrS/c1-8(2)7-12-10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyMAWUDDUCAJYPPS-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methylpropylsulfanyl)benzene?
The IUPAC name of 1-bromo-4-(2-methylpropylsulfanyl)benzene (CID 12521241) is 1-bromo-4-(2-methylpropylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-methylpropylsulfanyl)benzene?
The canonical SMILES for 1-bromo-4-(2-methylpropylsulfanyl)benzene is CC(C)CSc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-methylpropylsulfanyl)benzene?
The InChIKey is MAWUDDUCAJYPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-8(2)7-12-10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-bromo-4-(2-methylpropylsulfanyl)benzene?
1-bromo-4-(2-methylpropylsulfanyl)benzene has a molecular weight of 245.19 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-methylpropylsulfanyl)benzene is sourced from PubChem (CID 12521241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).