2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal

C9H11ClN2OS — CID 143911414

IUPAC2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal
SMILESCSc1ncc(C(C)(C)C=O)c(Cl)n1
InChIInChI=1S/C9H11ClN2OS/c1-9(2,5-13)6-4-11-8(14-3)12-7(6)10/h4-5H,1-3H3
InChIKeyZKGZXABYVVKXME-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.33
Rot. Bonds3

About 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal

2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal (PubChem CID 143911414) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal.

Molecular Properties

Compound Name2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal
PubChem CID143911414
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal
SMILESCSc1ncc(C(C)(C)C=O)c(Cl)n1
InChIInChI=1S/C9H11ClN2OS/c1-9(2,5-13)6-4-11-8(14-3)12-7(6)10/h4-5H,1-3H3
InChIKeyZKGZXABYVVKXME-UHFFFAOYSA-N
XLogP2.33
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.33
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-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal?
The IUPAC name of 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal (CID 143911414) is 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal.
What is the SMILES notation for 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal?
The canonical SMILES for 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal is CSc1ncc(C(C)(C)C=O)c(Cl)n1.
What is the InChIKey of 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal?
The InChIKey is ZKGZXABYVVKXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c1-9(2,5-13)6-4-11-8(14-3)12-7(6)10/h4-5H,1-3H3.
What are the key properties of 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal?
2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal has a molecular weight of 230.72 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal is sourced from PubChem (CID 143911414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).