1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene

C11H13BrS — CID 115047981

IUPAC1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene
SMILESCSCC1(c2ccccc2Br)CC1
InChIInChI=1S/C11H13BrS/c1-13-8-11(6-7-11)9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3
InChIKeyVCGVMLSUJXUVKF-UHFFFAOYSA-N
MW257.20 g/mol
LogP3.84
Rot. Bonds3

About 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene

1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene (PubChem CID 115047981) has the molecular formula C11H13BrS and a molecular weight of 257.20 g/mol. Its IUPAC name is 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene
PubChem CID115047981
Molecular FormulaC11H13BrS
Molecular Weight257.20 g/mol
Exact Mass255.99
IUPAC Name1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene
SMILESCSCC1(c2ccccc2Br)CC1
InChIInChI=1S/C11H13BrS/c1-13-8-11(6-7-11)9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3
InChIKeyVCGVMLSUJXUVKF-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(methylsulfanylmethyl)cyclopentyl]benzaldehyde
CID 115040494
1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene
CID 115047980
[1-(2-bromophenyl)cycloheptyl]methanamine
CID 62829513
N-[[1-(2-bromophenyl)cyclopentyl]methyl]propan-2-amine
CID 62829689
2-[1-(2-bromophenyl)cyclobutyl]ethanol
CID 83693368
N-[[1-(2-bromophenyl)cyclohexyl]methyl]propan-2-amine
CID 63512430
1-[2-(2-bromophenyl)spiro[3.3]heptan-2-yl]-N-methylmethanamine
CID 65009563
1-bromo-2-(1-methylcyclohexyl)benzene
CID 131090981
N-[[5-(2-bromophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008193
N-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-methylsulfonylpropan-2-amine
CID 84598699
1-(2-bromophenyl)-N-(3-methylbutan-2-yl)cyclopropan-1-amine
CID 115921982
2-(2-bromophenyl)-2-methylpyrrolidine
CID 82621906

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene?
The IUPAC name of 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene (CID 115047981) is 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene.
What is the SMILES notation for 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene?
The canonical SMILES for 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene is CSCC1(c2ccccc2Br)CC1.
What is the InChIKey of 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene?
The InChIKey is VCGVMLSUJXUVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrS/c1-13-8-11(6-7-11)9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3.
What are the key properties of 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene?
1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene has a molecular weight of 257.20 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene is sourced from PubChem (CID 115047981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).