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

C14H18Cl2N2S — CID 113494127

IUPAC6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
SMILESCSC(C)CCn1c(C(C)Cl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H18Cl2N2S/c1-9(19-3)6-7-18-13-8-11(16)4-5-12(13)17-14(18)10(2)15/h4-5,8-10H,6-7H2,1-3H3
InChIKeyMCQZSDJVVGNMOS-UHFFFAOYSA-N
MW317.29 g/mol
LogP5.13
Rot. Bonds5

About 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole

6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole (PubChem CID 113494127) has the molecular formula C14H18Cl2N2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
PubChem CID113494127
Molecular FormulaC14H18Cl2N2S
Molecular Weight317.29 g/mol
Exact Mass316.06
IUPAC Name6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
SMILESCSC(C)CCn1c(C(C)Cl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H18Cl2N2S/c1-9(19-3)6-7-18-13-8-11(16)4-5-12(13)17-14(18)10(2)15/h4-5,8-10H,6-7H2,1-3H3
InChIKeyMCQZSDJVVGNMOS-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

6-chloro-2-(1-chloroethyl)-1-(2-methylsulfanylethyl)benzimidazole
CID 115471567
2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494128
6-chloro-2-(1-chloroethyl)-1-(2-ethoxyethyl)benzimidazole
CID 113316296
6-chloro-2-(1-chloroethyl)-1-(2-pyrazol-1-ylethyl)benzimidazole
CID 115471181
1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115470996
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494147
4-[2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326511
6-chloro-2-(1-chloroethyl)-1-(cyclopropylmethyl)benzimidazole
CID 115470751
6-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 115471398
6-chloro-2-(1-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115471528
2-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methylmorpholine
CID 115471690
6-chloro-2-(1-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 115470773

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The IUPAC name of 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole (CID 113494127) is 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The canonical SMILES for 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole is CSC(C)CCn1c(C(C)Cl)nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The InChIKey is MCQZSDJVVGNMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2S/c1-9(19-3)6-7-18-13-8-11(16)4-5-12(13)17-14(18)10(2)15/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
6-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 6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole is sourced from PubChem (CID 113494127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).