1-bromo-2-(2-methylpropoxysulfanyl)benzene

C10H13BrOS — CID 141269552

IUPAC1-bromo-2-(2-methylpropoxysulfanyl)benzene
SMILESCC(C)COSc1ccccc1Br
InChIInChI=1S/C10H13BrOS/c1-8(2)7-12-13-10-6-4-3-5-9(10)11/h3-6,8H,7H2,1-2H3
InChIKeyLVHXGBKJQYQCGV-UHFFFAOYSA-N
MW261.18 g/mol
LogP4.13
Rot. Bonds4

About 1-bromo-2-(2-methylpropoxysulfanyl)benzene

1-bromo-2-(2-methylpropoxysulfanyl)benzene (PubChem CID 141269552) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-bromo-2-(2-methylpropoxysulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(2-methylpropoxysulfanyl)benzene
PubChem CID141269552
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name1-bromo-2-(2-methylpropoxysulfanyl)benzene
SMILESCC(C)COSc1ccccc1Br
InChIInChI=1S/C10H13BrOS/c1-8(2)7-12-13-10-6-4-3-5-9(10)11/h3-6,8H,7H2,1-2H3
InChIKeyLVHXGBKJQYQCGV-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-methylpropoxysulfanyl)benzene?
The IUPAC name of 1-bromo-2-(2-methylpropoxysulfanyl)benzene (CID 141269552) is 1-bromo-2-(2-methylpropoxysulfanyl)benzene.
What is the SMILES notation for 1-bromo-2-(2-methylpropoxysulfanyl)benzene?
The canonical SMILES for 1-bromo-2-(2-methylpropoxysulfanyl)benzene is CC(C)COSc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(2-methylpropoxysulfanyl)benzene?
The InChIKey is LVHXGBKJQYQCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS/c1-8(2)7-12-13-10-6-4-3-5-9(10)11/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-bromo-2-(2-methylpropoxysulfanyl)benzene?
1-bromo-2-(2-methylpropoxysulfanyl)benzene has a molecular weight of 261.18 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-methylpropoxysulfanyl)benzene is sourced from PubChem (CID 141269552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).