2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene

C11H14Cl2S — CID 131625677

IUPAC2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(CCCCl)cc1CCl
InChIInChI=1S/C11H14Cl2S/c1-14-11-5-4-9(3-2-6-12)7-10(11)8-13/h4-5,7H,2-3,6,8H2,1H3
InChIKeyVXWBBGPMGPPPHC-UHFFFAOYSA-N
MW249.21 g/mol
LogP4.32
Rot. Bonds5

About 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene

2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene (PubChem CID 131625677) has the molecular formula C11H14Cl2S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene
PubChem CID131625677
Molecular FormulaC11H14Cl2S
Molecular Weight249.21 g/mol
Exact Mass248.02
IUPAC Name2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(CCCCl)cc1CCl
InChIInChI=1S/C11H14Cl2S/c1-14-11-5-4-9(3-2-6-12)7-10(11)8-13/h4-5,7H,2-3,6,8H2,1H3
InChIKeyVXWBBGPMGPPPHC-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 54.32
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-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene?
The IUPAC name of 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene (CID 131625677) is 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene.
What is the SMILES notation for 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene?
The canonical SMILES for 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene is CSc1ccc(CCCCl)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene?
The InChIKey is VXWBBGPMGPPPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2S/c1-14-11-5-4-9(3-2-6-12)7-10(11)8-13/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene?
2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene has a molecular weight of 249.21 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene is sourced from PubChem (CID 131625677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).