4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride

C6H4Cl2N2OS — CID 18969078

IUPAC4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride
SMILESCSc1ncc(C(=O)Cl)c(Cl)n1
InChIInChI=1S/C6H4Cl2N2OS/c1-12-6-9-2-3(5(8)11)4(7)10-6/h2H,1H3
InChIKeyNMFCRGDGVPCDHH-UHFFFAOYSA-N
MW223.08 g/mol
LogP2.23
Rot. Bonds2

About 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride

4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride (PubChem CID 18969078) has the molecular formula C6H4Cl2N2OS and a molecular weight of 223.08 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride
PubChem CID18969078
Molecular FormulaC6H4Cl2N2OS
Molecular Weight223.08 g/mol
Exact Mass221.94
IUPAC Name4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride
SMILESCSc1ncc(C(=O)Cl)c(Cl)n1
InChIInChI=1S/C6H4Cl2N2OS/c1-12-6-9-2-3(5(8)11)4(7)10-6/h2H,1H3
InChIKeyNMFCRGDGVPCDHH-UHFFFAOYSA-N
XLogP2.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride?
The IUPAC name of 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride (CID 18969078) is 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride.
What is the SMILES notation for 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride?
The canonical SMILES for 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride is CSc1ncc(C(=O)Cl)c(Cl)n1.
What is the InChIKey of 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride?
The InChIKey is NMFCRGDGVPCDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2OS/c1-12-6-9-2-3(5(8)11)4(7)10-6/h2H,1H3.
What are the key properties of 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride?
4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride has a molecular weight of 223.08 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride is sourced from PubChem (CID 18969078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).