2-(sulfanylmethyl)pyrimidine-5-carbaldehyde

C6H6N2OS — CID 56981018

IUPAC2-(sulfanylmethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(CS)nc1
InChIInChI=1S/C6H6N2OS/c9-3-5-1-7-6(4-10)8-2-5/h1-3,10H,4H2
InChIKeyJGWXJYDTNUPOFO-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.72
Rot. Bonds2

About 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde

2-(sulfanylmethyl)pyrimidine-5-carbaldehyde (PubChem CID 56981018) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(sulfanylmethyl)pyrimidine-5-carbaldehyde
PubChem CID56981018
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name2-(sulfanylmethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(CS)nc1
InChIInChI=1S/C6H6N2OS/c9-3-5-1-7-6(4-10)8-2-5/h1-3,10H,4H2
InChIKeyJGWXJYDTNUPOFO-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
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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Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde (CID 56981018) is 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde is O=Cc1cnc(CS)nc1.
What is the InChIKey of 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde?
The InChIKey is JGWXJYDTNUPOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c9-3-5-1-7-6(4-10)8-2-5/h1-3,10H,4H2.
What are the key properties of 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde?
2-(sulfanylmethyl)pyrimidine-5-carbaldehyde has a molecular weight of 154.19 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 56981018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).