1-(bromomethyl)-2-(methylsulfanylmethyl)benzene

C9H11BrS — CID 163646378

IUPAC1-(bromomethyl)-2-(methylsulfanylmethyl)benzene
SMILESCSCc1ccccc1CBr
InChIInChI=1S/C9H11BrS/c1-11-7-9-5-3-2-4-8(9)6-10/h2-5H,6-7H2,1H3
InChIKeyIIOGLNDCHHEUAX-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.44
Rot. Bonds3

About 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene

1-(bromomethyl)-2-(methylsulfanylmethyl)benzene (PubChem CID 163646378) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(methylsulfanylmethyl)benzene
PubChem CID163646378
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name1-(bromomethyl)-2-(methylsulfanylmethyl)benzene
SMILESCSCc1ccccc1CBr
InChIInChI=1S/C9H11BrS/c1-11-7-9-5-3-2-4-8(9)6-10/h2-5H,6-7H2,1H3
InChIKeyIIOGLNDCHHEUAX-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene?
The IUPAC name of 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene (CID 163646378) is 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene is CSCc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene?
The InChIKey is IIOGLNDCHHEUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-11-7-9-5-3-2-4-8(9)6-10/h2-5H,6-7H2,1H3.
What are the key properties of 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene?
1-(bromomethyl)-2-(methylsulfanylmethyl)benzene has a molecular weight of 231.16 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(methylsulfanylmethyl)benzene is sourced from PubChem (CID 163646378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).