2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde

C12H9ClN2OS — CID 114792329

IUPAC2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(SCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C12H9ClN2OS/c13-11-3-1-9(2-4-11)8-17-12-14-5-10(7-16)6-15-12/h1-7H,8H2
InChIKeyOXVLKFYJZLWUPF-UHFFFAOYSA-N
MW264.74 g/mol
LogP3.23
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde

2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde (PubChem CID 114792329) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde
PubChem CID114792329
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(SCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C12H9ClN2OS/c13-11-3-1-9(2-4-11)8-17-12-14-5-10(7-16)6-15-12/h1-7H,8H2
InChIKeyOXVLKFYJZLWUPF-UHFFFAOYSA-N
XLogP3.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 1483982
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
CID 16772454
5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 91679119
2-(2-methylpropylsulfanyl)pyrimidine-5-carbaldehyde
CID 6484669
4-chlorobenzaldehyde
CID 7726
4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
CID 12894742
1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone
CID 114790551
carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
CID 176521684
2-chloro-4-[(4-chlorophenyl)methylsulfanyl]pyrimidin-5-amine
CID 114044368
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine
CID 1476296
2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine
CID 90718949
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde (CID 114792329) is 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde is O=Cc1cnc(SCc2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde?
The InChIKey is OXVLKFYJZLWUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c13-11-3-1-9(2-4-11)8-17-12-14-5-10(7-16)6-15-12/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde?
2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde has a molecular weight of 264.74 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114792329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).