4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole

C14H18Cl2N2S — CID 113494147

IUPAC4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
SMILESCSC(C)CCn1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C14H18Cl2N2S/c1-9(19-3)7-8-18-12-6-4-5-11(16)13(12)17-14(18)10(2)15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyNHIUPRYGCZNFLW-UHFFFAOYSA-N
MW317.29 g/mol
LogP5.13
Rot. Bonds5

About 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole

4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole (PubChem CID 113494147) has the molecular formula C14H18Cl2N2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
PubChem CID113494147
Molecular FormulaC14H18Cl2N2S
Molecular Weight317.29 g/mol
Exact Mass316.06
IUPAC Name4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
SMILESCSC(C)CCn1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C14H18Cl2N2S/c1-9(19-3)7-8-18-12-6-4-5-11(16)13(12)17-14(18)10(2)15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyNHIUPRYGCZNFLW-UHFFFAOYSA-N
XLogP5.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494128
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 104838504
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494127
4-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 104837994
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
CID 104838601
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole (CID 113494147) is 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole is CSC(C)CCn1c(C(C)Cl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The InChIKey is NHIUPRYGCZNFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2S/c1-9(19-3)7-8-18-12-6-4-5-11(16)13(12)17-14(18)10(2)15/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole has a molecular weight of 317.29 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole is sourced from PubChem (CID 113494147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).