2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen

C15H14N2O3S — CID 156880611

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen
SMILESO=S(Cc1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1.[H][H]
InChIInChI=1S/C15H12N2O3S.H2/c18-21(15-16-11-3-1-2-4-12(11)17-15)8-10-5-6-13-14(7-10)20-9-19-13;/h1-7H,8-9H2,(H,16,17);1H
InChIKeyVRHYAQDZTVHQRM-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.85
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen

2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen (PubChem CID 156880611) has the molecular formula C15H14N2O3S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen
PubChem CID156880611
Molecular FormulaC15H14N2O3S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen
SMILESO=S(Cc1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1.[H][H]
InChIInChI=1S/C15H12N2O3S.H2/c18-21(15-16-11-3-1-2-4-12(11)17-15)8-10-5-6-13-14(7-10)20-9-19-13;/h1-7H,8-9H2,(H,16,17);1H
InChIKeyVRHYAQDZTVHQRM-UHFFFAOYSA-N
XLogP2.85
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
1H-benzimidazole-2-sulfinate
CID 23000784
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 71827898
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 25347930
4-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carboxamide
CID 38202881
3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 42794151
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
CID 3941194
2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline
CID 70425313
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 91821578
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1H-indole-2-carboxamide
CID 26444163

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen (CID 156880611) is 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen is O=S(Cc1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1.[H][H].
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen?
The InChIKey is VRHYAQDZTVHQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S.H2/c18-21(15-16-11-3-1-2-4-12(11)17-15)8-10-5-6-13-14(7-10)20-9-19-13;/h1-7H,8-9H2,(H,16,17);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen?
2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen has a molecular weight of 302.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen is sourced from PubChem (CID 156880611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).