3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal

C8H13N2OS+ — CID 123415149

IUPAC3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal
SMILESCn1cc[n+](C)c1SCCC=O
InChIInChI=1S/C8H13N2OS/c1-9-4-5-10(2)8(9)12-7-3-6-11/h4-6H,3,7H2,1-2H3/q+1
InChIKeyNAQRMIYTJDQSRI-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.53
Rot. Bonds4

About 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal

3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal (PubChem CID 123415149) has the molecular formula C8H13N2OS+ and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal.

Molecular Properties

Compound Name3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal
PubChem CID123415149
Molecular FormulaC8H13N2OS+
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal
SMILESCn1cc[n+](C)c1SCCC=O
InChIInChI=1S/C8H13N2OS/c1-9-4-5-10(2)8(9)12-7-3-6-11/h4-6H,3,7H2,1-2H3/q+1
InChIKeyNAQRMIYTJDQSRI-UHFFFAOYSA-N
XLogP0.53
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-[(2-oxopropyl)sulfanyl]-1H-imidazol-3-ium chloride
CID 196876
3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanenitrile
CID 658702
1,3-Dimethyl-2-((2-oxopropyl)thio)imidazolium
CID 196877
Propionic acid, 2-methyl-2-(1-methylimidazol-2-ylthio)-
CID 3062573
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
CID 53303034
Diethyl (1-methyl-2-imidazolylthio)malonate
CID 7080021
5-Methyl-3-(1-methylimidazol-2-yl)sulfanyl-1,4-thiazin-2-one
CID 85594980
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
CID 11242009
1-Methyl-2-(3-methylbutylsulfanyl)imidazole
CID 45016546
S-(1-methylimidazol-2-yl) ethanethioate
CID 85566885
(Hexylthio) ethyl-1h-imidazole
CID 134694412

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal?
The IUPAC name of 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal (CID 123415149) is 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal.
What is the SMILES notation for 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal?
The canonical SMILES for 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal is Cn1cc[n+](C)c1SCCC=O.
What is the InChIKey of 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal?
The InChIKey is NAQRMIYTJDQSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2OS/c1-9-4-5-10(2)8(9)12-7-3-6-11/h4-6H,3,7H2,1-2H3/q+1.
What are the key properties of 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal?
3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal has a molecular weight of 185.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropanal is sourced from PubChem (CID 123415149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).