methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate

C12H14N2O2S — CID 135263173

IUPACmethyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate
SMILESCCSc1nc2ccc(CC(=O)OC)cc2[nH]1
InChIInChI=1S/C12H14N2O2S/c1-3-17-12-13-9-5-4-8(6-10(9)14-12)7-11(15)16-2/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyWSISFKITYCEVFH-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.39
Rot. Bonds4

About methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate

methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate (PubChem CID 135263173) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate
PubChem CID135263173
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate
SMILESCCSc1nc2ccc(CC(=O)OC)cc2[nH]1
InChIInChI=1S/C12H14N2O2S/c1-3-17-12-13-9-5-4-8(6-10(9)14-12)7-11(15)16-2/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyWSISFKITYCEVFH-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 7225507
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 2369074
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
CID 9198193
methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 40682067
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62874609

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate?
The IUPAC name of methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate (CID 135263173) is methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate?
The canonical SMILES for methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate is CCSc1nc2ccc(CC(=O)OC)cc2[nH]1.
What is the InChIKey of methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate?
The InChIKey is WSISFKITYCEVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-17-12-13-9-5-4-8(6-10(9)14-12)7-11(15)16-2/h4-6H,3,7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate?
methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate has a molecular weight of 250.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate is sourced from PubChem (CID 135263173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).