ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate

C11H12N2O2S — CID 680748

IUPACethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H12N2O2S/c1-2-15-10(14)7-13-9-6-4-3-5-8(9)12-11(13)16/h3-6H,2,7H2,1H3,(H,12,16)
InChIKeyIDNPLWDQYDXGMB-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.26
Rot. Bonds3

About ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate

ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate (PubChem CID 680748) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
PubChem CID680748
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H12N2O2S/c1-2-15-10(14)7-13-9-6-4-3-5-8(9)12-11(13)16/h3-6H,2,7H2,1H3,(H,12,16)
InChIKeyIDNPLWDQYDXGMB-UHFFFAOYSA-N
XLogP2.26
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-thioxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl]propanoate
CID 2732314
Methyl (4-oxo-3-phenyl-2-thioxo-1-imidazolidinyl)acetate
CID 888423
1-(2-Methoxy-ethyl)-1H-benzoimidazole-2-thiol
CID 3713419
1-(2-Methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 2393080
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
methyl 2-(3-ethyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrobromide
CID 6602702
Butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride
CID 6602924
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide
CID 53376158
N-(2-Methoxy-ethyl)-2-(3-methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-acetamide
CID 2020993
(3-Allyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid methyl ester
CID 2859648
(2-Imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 590229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate (CID 680748) is ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate is CCOC(=O)Cn1c(=S)[nH]c2ccccc21.
What is the InChIKey of ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The InChIKey is IDNPLWDQYDXGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-15-10(14)7-13-9-6-4-3-5-8(9)12-11(13)16/h3-6H,2,7H2,1H3,(H,12,16).
What are the key properties of ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate has a molecular weight of 236.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate is sourced from PubChem (CID 680748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).