O-methyl 2-(benzimidazol-1-yl)ethanethioate

C10H10N2OS — CID 88781568

IUPACO-methyl 2-(benzimidazol-1-yl)ethanethioate
SMILESCOC(=S)Cn1cnc2ccccc21
InChIInChI=1S/C10H10N2OS/c1-13-10(14)6-12-7-11-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3
InChIKeyJPOPQBPASQBHHZ-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.01
Rot. Bonds2

About O-methyl 2-(benzimidazol-1-yl)ethanethioate

O-methyl 2-(benzimidazol-1-yl)ethanethioate (PubChem CID 88781568) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is O-methyl 2-(benzimidazol-1-yl)ethanethioate.

Molecular Properties

Compound NameO-methyl 2-(benzimidazol-1-yl)ethanethioate
PubChem CID88781568
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC NameO-methyl 2-(benzimidazol-1-yl)ethanethioate
SMILESCOC(=S)Cn1cnc2ccccc21
InChIInChI=1S/C10H10N2OS/c1-13-10(14)6-12-7-11-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3
InChIKeyJPOPQBPASQBHHZ-UHFFFAOYSA-N
XLogP2.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8659494
2-(benzimidazol-1-yl)-N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]acetamide
CID 121137385
2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 43612589
1-(benzimidazol-1-yl)propan-2-ol
CID 22504258
1-(phenylsulfanylmethyl)benzimidazole
CID 1042754
methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
CID 64567462
1-[[4-(1-methoxyethenyl)phenyl]methyl]benzimidazole
CID 143780945
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate
CID 77101605
2-(benzimidazol-1-yl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712179

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-(benzimidazol-1-yl)ethanethioate?
The IUPAC name of O-methyl 2-(benzimidazol-1-yl)ethanethioate (CID 88781568) is O-methyl 2-(benzimidazol-1-yl)ethanethioate.
What is the SMILES notation for O-methyl 2-(benzimidazol-1-yl)ethanethioate?
The canonical SMILES for O-methyl 2-(benzimidazol-1-yl)ethanethioate is COC(=S)Cn1cnc2ccccc21.
What is the InChIKey of O-methyl 2-(benzimidazol-1-yl)ethanethioate?
The InChIKey is JPOPQBPASQBHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-13-10(14)6-12-7-11-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3.
What are the key properties of O-methyl 2-(benzimidazol-1-yl)ethanethioate?
O-methyl 2-(benzimidazol-1-yl)ethanethioate has a molecular weight of 206.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(benzimidazol-1-yl)ethanethioate is sourced from PubChem (CID 88781568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).