2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole

C13H17ClN2S — CID 63958886

IUPAC2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
SMILESCSCCn1c(C(C)Cl)nc2cc(C)ccc21
InChIInChI=1S/C13H17ClN2S/c1-9-4-5-12-11(8-9)15-13(10(2)14)16(12)6-7-17-3/h4-5,8,10H,6-7H2,1-3H3
InChIKeyNVCPZINMGIARJJ-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.01
Rot. Bonds4

About 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole

2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole (PubChem CID 63958886) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
PubChem CID63958886
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
SMILESCSCCn1c(C(C)Cl)nc2cc(C)ccc21
InChIInChI=1S/C13H17ClN2S/c1-9-4-5-12-11(8-9)15-13(10(2)14)16(12)6-7-17-3/h4-5,8,10H,6-7H2,1-3H3
InChIKeyNVCPZINMGIARJJ-UHFFFAOYSA-N
XLogP4.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.01
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-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63960619
2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
CID 113479126
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667671
2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole
CID 63545213
2-(1-chloroethyl)-1-(2-cyclopropylpropyl)-5-methylbenzimidazole
CID 113475669
2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294982
2-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240491
2-(1-chloroethyl)-5-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 62056937
2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole
CID 114101196
2-(1-chloroethyl)-5-methyl-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106896957

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole (CID 63958886) is 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole is CSCCn1c(C(C)Cl)nc2cc(C)ccc21.
What is the InChIKey of 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The InChIKey is NVCPZINMGIARJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-9-4-5-12-11(8-9)15-13(10(2)14)16(12)6-7-17-3/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole?
2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole has a molecular weight of 268.81 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole is sourced from PubChem (CID 63958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).