ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate

C12H14N2O2S — CID 47117793

IUPACethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
SMILESCCOC(=O)CSCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O2S/c1-2-16-12(15)8-17-7-11-13-9-5-3-4-6-10(9)14-11/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKeyXJPHWAMLIGLUFY-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.36
Rot. Bonds5

About ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate

ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate (PubChem CID 47117793) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
PubChem CID47117793
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
SMILESCCOC(=O)CSCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O2S/c1-2-16-12(15)8-17-7-11-13-9-5-3-4-6-10(9)14-11/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKeyXJPHWAMLIGLUFY-UHFFFAOYSA-N
XLogP2.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 4037071
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate
CID 19889649
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8761822
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 11381456
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 583439
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-benzylacetamide
CID 847863
ethyl 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetate
CID 56806582
ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate
CID 78991615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate (CID 47117793) is ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate is CCOC(=O)CSCc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate?
The InChIKey is XJPHWAMLIGLUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-16-12(15)8-17-7-11-13-9-5-3-4-6-10(9)14-11/h3-6H,2,7-8H2,1H3,(H,13,14).
What are the key properties of ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate?
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate has a molecular weight of 250.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 47117793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).