2-pyrimidin-2-yl-2-sulfanylacetaldehyde

C6H6N2OS — CID 57083752

IUPAC2-pyrimidin-2-yl-2-sulfanylacetaldehyde
SMILESO=CC(S)c1ncccn1
InChIInChI=1S/C6H6N2OS/c9-4-5(10)6-7-2-1-3-8-6/h1-5,10H
InChIKeyYCDJMBRZCGDYGX-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.65
Rot. Bonds2

About 2-pyrimidin-2-yl-2-sulfanylacetaldehyde

2-pyrimidin-2-yl-2-sulfanylacetaldehyde (PubChem CID 57083752) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-2-sulfanylacetaldehyde.

Molecular Properties

Compound Name2-pyrimidin-2-yl-2-sulfanylacetaldehyde
PubChem CID57083752
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name2-pyrimidin-2-yl-2-sulfanylacetaldehyde
SMILESO=CC(S)c1ncccn1
InChIInChI=1S/C6H6N2OS/c9-4-5(10)6-7-2-1-3-8-6/h1-5,10H
InChIKeyYCDJMBRZCGDYGX-UHFFFAOYSA-N
XLogP0.65
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-di(pyrimidin-2-yl)pentanal
CID 175174368
2-(dichloromethyl)pyrimidine
CID 68554638
methanol;2-phenyl-2-sulfanylacetaldehyde
CID 177056526
2-(2-methylphenyl)-2-sulfanylacetaldehyde
CID 173459115
2-bromo-2-pyridin-2-ylacetaldehyde
CID 87123192
2-sulfanyl-2-(thiadiazol-4-yl)acetaldehyde
CID 173424537
fluoromethane;2-propan-2-ylpyrimidine
CID 161216719
2-(3-methylbutan-2-yl)pyrimidine
CID 139342310
3-pyrimidin-2-ylbutan-2-one
CID 63197013
(1R)-1-pyrimidin-2-ylethanamine;hydrochloride
CID 146680703
1-pyrimidin-2-ylbutan-1-ol
CID 60798581
sodium 2-formyl-3-pyridin-2-ylpropanenitrile
CID 22323282

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-2-sulfanylacetaldehyde?
The IUPAC name of 2-pyrimidin-2-yl-2-sulfanylacetaldehyde (CID 57083752) is 2-pyrimidin-2-yl-2-sulfanylacetaldehyde.
What is the SMILES notation for 2-pyrimidin-2-yl-2-sulfanylacetaldehyde?
The canonical SMILES for 2-pyrimidin-2-yl-2-sulfanylacetaldehyde is O=CC(S)c1ncccn1.
What is the InChIKey of 2-pyrimidin-2-yl-2-sulfanylacetaldehyde?
The InChIKey is YCDJMBRZCGDYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c9-4-5(10)6-7-2-1-3-8-6/h1-5,10H.
What are the key properties of 2-pyrimidin-2-yl-2-sulfanylacetaldehyde?
2-pyrimidin-2-yl-2-sulfanylacetaldehyde has a molecular weight of 154.19 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-2-sulfanylacetaldehyde is sourced from PubChem (CID 57083752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).