1-(butylsulfanylmethyl)benzimidazole

C12H16N2S — CID 4304990

IUPAC1-(butylsulfanylmethyl)benzimidazole
SMILESCCCCSCn1cnc2ccccc21
InChIInChI=1S/C12H16N2S/c1-2-3-8-15-10-14-9-13-11-6-4-5-7-12(11)14/h4-7,9H,2-3,8,10H2,1H3
InChIKeyTZKYKOHCGCWBCW-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.53
Rot. Bonds5

About 1-(butylsulfanylmethyl)benzimidazole

1-(butylsulfanylmethyl)benzimidazole (PubChem CID 4304990) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(butylsulfanylmethyl)benzimidazole.

Molecular Properties

Compound Name1-(butylsulfanylmethyl)benzimidazole
PubChem CID4304990
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name1-(butylsulfanylmethyl)benzimidazole
SMILESCCCCSCn1cnc2ccccc21
InChIInChI=1S/C12H16N2S/c1-2-3-8-15-10-14-9-13-11-6-4-5-7-12(11)14/h4-7,9H,2-3,8,10H2,1H3
InChIKeyTZKYKOHCGCWBCW-UHFFFAOYSA-N
XLogP3.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylsulfanylpropyl)benzimidazole
CID 115650886
bis(1-butylbenzimidazole);ethane
CID 142164287
1-(benzimidazol-1-yl)decan-2-ol
CID 105085738
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
1-(phenylsulfanylmethyl)benzimidazole
CID 1042754
1-(2-heptadecylicosyl)benzimidazole
CID 59202249
1-(benzimidazol-1-yl)hexan-2-amine
CID 105125140
methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate
CID 77101605
N-[2-(benzimidazol-1-yl)ethyl]hexan-1-amine
CID 62563672
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
CID 134202281
1-(benzimidazol-1-yl)propan-2-ol
CID 22504258

Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfanylmethyl)benzimidazole?
The IUPAC name of 1-(butylsulfanylmethyl)benzimidazole (CID 4304990) is 1-(butylsulfanylmethyl)benzimidazole.
What is the SMILES notation for 1-(butylsulfanylmethyl)benzimidazole?
The canonical SMILES for 1-(butylsulfanylmethyl)benzimidazole is CCCCSCn1cnc2ccccc21.
What is the InChIKey of 1-(butylsulfanylmethyl)benzimidazole?
The InChIKey is TZKYKOHCGCWBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-3-8-15-10-14-9-13-11-6-4-5-7-12(11)14/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 1-(butylsulfanylmethyl)benzimidazole?
1-(butylsulfanylmethyl)benzimidazole has a molecular weight of 220.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfanylmethyl)benzimidazole is sourced from PubChem (CID 4304990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).