2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene

C9H10BrClS — CID 125425141

IUPAC2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene
SMILESCCSc1ccc(CCl)c(Br)c1
InChIInChI=1S/C9H10BrClS/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5H,2,6H2,1H3
InChIKeyCEGQEHAJOZYJRP-UHFFFAOYSA-N
MW265.60 g/mol
LogP4.30
Rot. Bonds3

About 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene

2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene (PubChem CID 125425141) has the molecular formula C9H10BrClS and a molecular weight of 265.60 g/mol. Its IUPAC name is 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene.

Molecular Properties

Compound Name2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene
PubChem CID125425141
Molecular FormulaC9H10BrClS
Molecular Weight265.60 g/mol
Exact Mass263.94
IUPAC Name2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene
SMILESCCSc1ccc(CCl)c(Br)c1
InChIInChI=1S/C9H10BrClS/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5H,2,6H2,1H3
InChIKeyCEGQEHAJOZYJRP-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.60
LogP ≤ 54.30
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 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene?
The IUPAC name of 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene (CID 125425141) is 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene.
What is the SMILES notation for 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene?
The canonical SMILES for 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene is CCSc1ccc(CCl)c(Br)c1.
What is the InChIKey of 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene?
The InChIKey is CEGQEHAJOZYJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClS/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5H,2,6H2,1H3.
What are the key properties of 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene?
2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene has a molecular weight of 265.60 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(chloromethyl)-4-ethylsulfanylbenzene is sourced from PubChem (CID 125425141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).