6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole

C15H22N2O2S — CID 52695113

IUPAC6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCCOCCC(C)C)[nH]c2c1
InChIInChI=1S/C15H22N2O2S/c1-11(2)6-7-19-8-9-20-15-16-13-5-4-12(18-3)10-14(13)17-15/h4-5,10-11H,6-9H2,1-3H3,(H,16,17)
InChIKeyWEKMVPSTQONISA-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.73
Rot. Bonds8

About 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole

6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole (PubChem CID 52695113) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole
PubChem CID52695113
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCCOCCC(C)C)[nH]c2c1
InChIInChI=1S/C15H22N2O2S/c1-11(2)6-7-19-8-9-20-15-16-13-5-4-12(18-3)10-14(13)17-15/h4-5,10-11H,6-9H2,1-3H3,(H,16,17)
InChIKeyWEKMVPSTQONISA-UHFFFAOYSA-N
XLogP3.73
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine
CID 64647947
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
CID 61386508
2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
CID 61397241
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
CID 62585236
2-(ethylamino)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
CID 63054769
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
CID 62583192
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866722

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole (CID 52695113) is 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCCOCCC(C)C)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole?
The InChIKey is WEKMVPSTQONISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(2)6-7-19-8-9-20-15-16-13-5-4-12(18-3)10-14(13)17-15/h4-5,10-11H,6-9H2,1-3H3,(H,16,17).
What are the key properties of 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole has a molecular weight of 294.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 52695113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).