1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene

C11H14Br2S — CID 64999963

IUPAC1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene
SMILESCCC(CBr)CSc1cccc(Br)c1
InChIInChI=1S/C11H14Br2S/c1-2-9(7-12)8-14-11-5-3-4-10(13)6-11/h3-6,9H,2,7-8H2,1H3
InChIKeyWSAMJPZLJBLHIX-UHFFFAOYSA-N
MW338.11 g/mol
LogP4.96
Rot. Bonds5

About 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene

1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene (PubChem CID 64999963) has the molecular formula C11H14Br2S and a molecular weight of 338.11 g/mol. Its IUPAC name is 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene
PubChem CID64999963
Molecular FormulaC11H14Br2S
Molecular Weight338.11 g/mol
Exact Mass335.92
IUPAC Name1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene
SMILESCCC(CBr)CSc1cccc(Br)c1
InChIInChI=1S/C11H14Br2S/c1-2-9(7-12)8-14-11-5-3-4-10(13)6-11/h3-6,9H,2,7-8H2,1H3
InChIKeyWSAMJPZLJBLHIX-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 105238478
1-bromo-3-[2-(bromomethyl)butyl]benzene
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[1-(3-bromophenyl)sulfanyl-4-ethyloctan-2-yl]hydrazine
CID 105238335
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
1-(3-bromophenyl)sulfanylundecan-2-amine
CID 66161373
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylethanamine
CID 64632010
1-(3-bromophenyl)-3-(3-bromophenyl)sulfanyl-N-ethylpropan-2-amine
CID 66161199
1-(3-bromophenyl)sulfanylhexan-2-ylhydrazine
CID 105238265
1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine
CID 114284878
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(4-fluorophenyl)ethanamine
CID 66158848
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
1-(3-bromofuran-2-yl)-2-(3-bromophenyl)sulfanylethanol
CID 66160380

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene?
The IUPAC name of 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene (CID 64999963) is 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene?
The canonical SMILES for 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene is CCC(CBr)CSc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene?
The InChIKey is WSAMJPZLJBLHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2S/c1-2-9(7-12)8-14-11-5-3-4-10(13)6-11/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene?
1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene has a molecular weight of 338.11 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene is sourced from PubChem (CID 64999963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).