methyl 2-methylsulfanylbenzimidazole-1-carboxylate

C10H10N2O2S — CID 595855

IUPACmethyl 2-methylsulfanylbenzimidazole-1-carboxylate
SMILESCOC(=O)n1c(SC)nc2ccccc21
InChIInChI=1S/C10H10N2O2S/c1-14-10(13)12-8-6-4-3-5-7(8)11-9(12)15-2/h3-6H,1-2H3
InChIKeyLDLXKHLTCRYGGK-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.37
Rot. Bonds1

About methyl 2-methylsulfanylbenzimidazole-1-carboxylate

methyl 2-methylsulfanylbenzimidazole-1-carboxylate (PubChem CID 595855) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is methyl 2-methylsulfanylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanylbenzimidazole-1-carboxylate
PubChem CID595855
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Namemethyl 2-methylsulfanylbenzimidazole-1-carboxylate
SMILESCOC(=O)n1c(SC)nc2ccccc21
InChIInChI=1S/C10H10N2O2S/c1-14-10(13)12-8-6-4-3-5-7(8)11-9(12)15-2/h3-6H,1-2H3
InChIKeyLDLXKHLTCRYGGK-UHFFFAOYSA-N
XLogP2.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanylbenzimidazole-1-carboxamide
CID 67564137
N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide
CID 5096202
3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
CID 3591138
(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 40533709
ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
CID 3643648
ethyl 2-(methoxycarbonylamino)benzimidazole-1-carboxylate
CID 640772
(2R)-1-(2-methylsulfanylbenzimidazol-1-yl)propan-2-ol
CID 67563513
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate
CID 38112338
1-(2-tritylsulfanylbenzimidazol-1-yl)ethanone
CID 59181249
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
N-(2-methoxyphenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4076594

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanylbenzimidazole-1-carboxylate?
The IUPAC name of methyl 2-methylsulfanylbenzimidazole-1-carboxylate (CID 595855) is methyl 2-methylsulfanylbenzimidazole-1-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanylbenzimidazole-1-carboxylate?
The canonical SMILES for methyl 2-methylsulfanylbenzimidazole-1-carboxylate is COC(=O)n1c(SC)nc2ccccc21.
What is the InChIKey of methyl 2-methylsulfanylbenzimidazole-1-carboxylate?
The InChIKey is LDLXKHLTCRYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-14-10(13)12-8-6-4-3-5-7(8)11-9(12)15-2/h3-6H,1-2H3.
What are the key properties of methyl 2-methylsulfanylbenzimidazole-1-carboxylate?
methyl 2-methylsulfanylbenzimidazole-1-carboxylate has a molecular weight of 222.27 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanylbenzimidazole-1-carboxylate is sourced from PubChem (CID 595855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).