7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole

C13H16Cl2N2S — CID 63959987

IUPAC7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
SMILESCSCCCn1c(C(C)Cl)nc2cccc(Cl)c21
InChIInChI=1S/C13H16Cl2N2S/c1-9(14)13-16-11-6-3-5-10(15)12(11)17(13)7-4-8-18-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyKWYIHZDWZFWTBD-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.74
Rot. Bonds5

About 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole

7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole (PubChem CID 63959987) has the molecular formula C13H16Cl2N2S and a molecular weight of 303.26 g/mol. Its IUPAC name is 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
PubChem CID63959987
Molecular FormulaC13H16Cl2N2S
Molecular Weight303.26 g/mol
Exact Mass302.04
IUPAC Name7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
SMILESCSCCCn1c(C(C)Cl)nc2cccc(Cl)c21
InChIInChI=1S/C13H16Cl2N2S/c1-9(14)13-16-11-6-3-5-10(15)12(11)17(13)7-4-8-18-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyKWYIHZDWZFWTBD-UHFFFAOYSA-N
XLogP4.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole (CID 63959987) is 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole is CSCCCn1c(C(C)Cl)nc2cccc(Cl)c21.
What is the InChIKey of 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole?
The InChIKey is KWYIHZDWZFWTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2S/c1-9(14)13-16-11-6-3-5-10(15)12(11)17(13)7-4-8-18-2/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole?
7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole has a molecular weight of 303.26 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 63959987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).