2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde

C13H12N2OS — CID 66088379

IUPAC2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde
SMILESCc1cccc(SCc2ncc(C=O)cn2)c1
InChIInChI=1S/C13H12N2OS/c1-10-3-2-4-12(5-10)17-9-13-14-6-11(8-16)7-15-13/h2-8H,9H2,1H3
InChIKeyNNPYANWLUUGGNQ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.89
Rot. Bonds4

About 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde

2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde (PubChem CID 66088379) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde
PubChem CID66088379
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde
SMILESCc1cccc(SCc2ncc(C=O)cn2)c1
InChIInChI=1S/C13H12N2OS/c1-10-3-2-4-12(5-10)17-9-13-14-6-11(8-16)7-15-13/h2-8H,9H2,1H3
InChIKeyNNPYANWLUUGGNQ-UHFFFAOYSA-N
XLogP2.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde (CID 66088379) is 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde is Cc1cccc(SCc2ncc(C=O)cn2)c1.
What is the InChIKey of 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde?
The InChIKey is NNPYANWLUUGGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-10-3-2-4-12(5-10)17-9-13-14-6-11(8-16)7-15-13/h2-8H,9H2,1H3.
What are the key properties of 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde?
2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde has a molecular weight of 244.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66088379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).