2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde

C7H10N2OS — CID 82412403

IUPAC2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
SMILESCc1[nH]c(=S)n(CC=O)c1C
InChIInChI=1S/C7H10N2OS/c1-5-6(2)9(3-4-10)7(11)8-5/h4H,3H2,1-2H3,(H,8,11)
InChIKeyDTLUVMURYOHDIA-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.36
Rot. Bonds2

About 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde

2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde (PubChem CID 82412403) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
PubChem CID82412403
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
SMILESCc1[nH]c(=S)n(CC=O)c1C
InChIInChI=1S/C7H10N2OS/c1-5-6(2)9(3-4-10)7(11)8-5/h4H,3H2,1-2H3,(H,8,11)
InChIKeyDTLUVMURYOHDIA-UHFFFAOYSA-N
XLogP1.36
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82406528
3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82407678
2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
CID 82416125
2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
CID 82416126

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde?
The IUPAC name of 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde (CID 82412403) is 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde?
The canonical SMILES for 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde is Cc1[nH]c(=S)n(CC=O)c1C.
What is the InChIKey of 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde?
The InChIKey is DTLUVMURYOHDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-5-6(2)9(3-4-10)7(11)8-5/h4H,3H2,1-2H3,(H,8,11).
What are the key properties of 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde?
2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde has a molecular weight of 170.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde is sourced from PubChem (CID 82412403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).