3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol

C13H16N2O3S — CID 79753747

IUPAC3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol
SMILESCn1c(CC2(O)CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C13H16N2O3S/c1-15-11-5-3-2-4-10(11)14-12(15)8-13(16)6-7-19(17,18)9-13/h2-5,16H,6-9H2,1H3
InChIKeyMYADFHQPKIGPBZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.67
Rot. Bonds2

About 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol

3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 79753747) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID79753747
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol
SMILESCn1c(CC2(O)CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C13H16N2O3S/c1-15-11-5-3-2-4-10(11)14-12(15)8-13(16)6-7-19(17,18)9-13/h2-5,16H,6-9H2,1H3
InChIKeyMYADFHQPKIGPBZ-UHFFFAOYSA-N
XLogP0.67
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-methylbenzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 79754553
4-[(1-methylbenzimidazol-2-yl)methyl]azepan-4-ol
CID 103982830
1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 43470977
3-methoxy-1-[(1-methylbenzimidazol-2-yl)methyl]cyclobutan-1-ol
CID 106823868
2-[1-[(1-methylbenzimidazol-2-yl)methyl]cyclopentyl]acetic acid
CID 61070767
2-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]oxan-4-ol
CID 79754404
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]cyclohexan-1-ol
CID 79753321
1-[1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethyl]cycloheptan-1-ol
CID 103452132
1-[(1-propylbenzimidazol-2-yl)methyl]cyclobutan-1-ol
CID 79753348
2-[(1-methylbenzimidazol-2-yl)methyl]phenol
CID 14452296
N-[(1-methylbenzimidazol-2-yl)methyl]-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 77081858
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol (CID 79753747) is 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol is Cn1c(CC2(O)CCS(=O)(=O)C2)nc2ccccc21.
What is the InChIKey of 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is MYADFHQPKIGPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-15-11-5-3-2-4-10(11)14-12(15)8-13(16)6-7-19(17,18)9-13/h2-5,16H,6-9H2,1H3.
What are the key properties of 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol?
3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 280.35 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 79753747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).