ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate

C12H14N2O2S — CID 71296297

IUPACethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(C)cccc2[nH]1
InChIInChI=1S/C12H14N2O2S/c1-3-16-10(15)7-17-12-13-9-6-4-5-8(2)11(9)14-12/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyGQOAYZDURRPUEC-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.53
Rot. Bonds4

About ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate

ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate (PubChem CID 71296297) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
PubChem CID71296297
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(C)cccc2[nH]1
InChIInChI=1S/C12H14N2O2S/c1-3-16-10(15)7-17-12-13-9-6-4-5-8(2)11(9)14-12/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyGQOAYZDURRPUEC-UHFFFAOYSA-N
XLogP2.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 163506125
6-[(4-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 22394114
2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 14947189
2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1H-benzimidazole
CID 708450
ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 136686998
butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 2311538
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-benzimidazole;hydrochloride
CID 18593278
ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
CID 862895
ethyl 2-quinolin-8-ylsulfanylacetate
CID 975565
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-(2,6-dimethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 720190
butanedioic acid;2,4-dimethyl-1H-benzimidazole
CID 159349051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate (CID 71296297) is ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2c(C)cccc2[nH]1.
What is the InChIKey of ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The InChIKey is GQOAYZDURRPUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-16-10(15)7-17-12-13-9-6-4-5-8(2)11(9)14-12/h4-6H,3,7H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate has a molecular weight of 250.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 71296297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).