2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde

C9H6N2OS — CID 173032352

IUPAC2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde
SMILESO=CC(=S)c1nc2ccccc2[nH]1
InChIInChI=1S/C9H6N2OS/c12-5-8(13)9-10-6-3-1-2-4-7(6)11-9/h1-5H,(H,10,11)
InChIKeyJIYFCQQQQGPJEJ-UHFFFAOYSA-N
MW190.23 g/mol
LogP1.48
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde

2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde (PubChem CID 173032352) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde
PubChem CID173032352
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde
SMILESO=CC(=S)c1nc2ccccc2[nH]1
InChIInChI=1S/C9H6N2OS/c12-5-8(13)9-10-6-3-1-2-4-7(6)11-9/h1-5H,(H,10,11)
InChIKeyJIYFCQQQQGPJEJ-UHFFFAOYSA-N
XLogP1.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazole-2-carbothioic S-acid
CID 19781386
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
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CID 140988947
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
(E)-1-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 6167552
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole
CID 123996924
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
1H-benzimidazol-2-yl 2-oxoacetate
CID 87309005
3-(1H-benzimidazole-2-carbonyl)-1H-quinoxalin-2-one
CID 13425945

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde (CID 173032352) is 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde is O=CC(=S)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde?
The InChIKey is JIYFCQQQQGPJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c12-5-8(13)9-10-6-3-1-2-4-7(6)11-9/h1-5H,(H,10,11).
What are the key properties of 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde?
2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde has a molecular weight of 190.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde is sourced from PubChem (CID 173032352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).