4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene

C8H8BrClS — CID 91881519

IUPAC4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
SMILESCSc1ccc(CBr)cc1Cl
InChIInChI=1S/C8H8BrClS/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3
InChIKeyDERLUPLHOXQRAX-UHFFFAOYSA-N
MW251.58 g/mol
LogP3.96
Rot. Bonds2

About 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene

4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene (PubChem CID 91881519) has the molecular formula C8H8BrClS and a molecular weight of 251.58 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
PubChem CID91881519
Molecular FormulaC8H8BrClS
Molecular Weight251.58 g/mol
Exact Mass249.92
IUPAC Name4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
SMILESCSc1ccc(CBr)cc1Cl
InChIInChI=1S/C8H8BrClS/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3
InChIKeyDERLUPLHOXQRAX-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene?
The IUPAC name of 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene (CID 91881519) is 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene?
The canonical SMILES for 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene is CSc1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene?
The InChIKey is DERLUPLHOXQRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClS/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene?
4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene has a molecular weight of 251.58 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene is sourced from PubChem (CID 91881519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).