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

C9H7N2O2S- — CID 6920692

IUPAC2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESO=C([O-])Cn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C9H8N2O2S/c12-8(13)5-11-7-4-2-1-3-6(7)10-9(11)14/h1-4H,5H2,(H,10,14)(H,12,13)/p-1
InChIKeyORJCLROZBHZJJB-UHFFFAOYSA-M
MW207.23 g/mol
LogP0.45
Rot. Bonds2

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

2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate (PubChem CID 6920692) has the molecular formula C9H7N2O2S- and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
PubChem CID6920692
Molecular FormulaC9H7N2O2S-
Molecular Weight207.23 g/mol
Exact Mass207.02
IUPAC Name2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESO=C([O-])Cn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C9H8N2O2S/c12-8(13)5-11-7-4-2-1-3-6(7)10-9(11)14/h1-4H,5H2,(H,10,14)(H,12,13)/p-1
InChIKeyORJCLROZBHZJJB-UHFFFAOYSA-M
XLogP0.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.45
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

N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 1085713
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
CID 3509434
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777
3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione
CID 58836286
3-prop-2-ynyl-1H-benzimidazole-2-thione
CID 1492399
3-(3-aminopropyl)-1H-benzimidazole-2-thione
CID 83417654
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
CID 2809686
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010
3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione
CID 114469084

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The IUPAC name of 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate (CID 6920692) is 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate.
What is the SMILES notation for 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The canonical SMILES for 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate is O=C([O-])Cn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The InChIKey is ORJCLROZBHZJJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O2S/c12-8(13)5-11-7-4-2-1-3-6(7)10-9(11)14/h1-4H,5H2,(H,10,14)(H,12,13)/p-1.
What are the key properties of 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate has a molecular weight of 207.23 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate is sourced from PubChem (CID 6920692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).