4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride

C6H3Cl3N2OS — CID 72699144

IUPAC4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride
SMILESCSc1nc(Cl)c(C(=O)Cl)c(Cl)n1
InChIInChI=1S/C6H3Cl3N2OS/c1-13-6-10-3(7)2(5(9)12)4(8)11-6/h1H3
InChIKeyMHZGWIOWCZZQNF-UHFFFAOYSA-N
MW257.53 g/mol
LogP2.88
Rot. Bonds2

About 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride

4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride (PubChem CID 72699144) has the molecular formula C6H3Cl3N2OS and a molecular weight of 257.53 g/mol. Its IUPAC name is 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride
PubChem CID72699144
Molecular FormulaC6H3Cl3N2OS
Molecular Weight257.53 g/mol
Exact Mass255.90
IUPAC Name4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride
SMILESCSc1nc(Cl)c(C(=O)Cl)c(Cl)n1
InChIInChI=1S/C6H3Cl3N2OS/c1-13-6-10-3(7)2(5(9)12)4(8)11-6/h1H3
InChIKeyMHZGWIOWCZZQNF-UHFFFAOYSA-N
XLogP2.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 4614004
4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
CID 22053577
4,6-Dichloro-pyrimidine-5-carbonyl chloride
CID 12163360
4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbonyl chloride
CID 18969078
4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carboxamide
CID 70700377
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
4,6-Dichloro-2-methylthio-pyrimidine-5-carboxylic acid
CID 86643708
1-(4,6-Dichloro-2-(methylthio)pyrimidin-5-yl)ethanone
CID 92132834
2,4,6-Trichloropyrimidine-5-carbonyl fluoride
CID 20083942
4,6-Dichloro-2-fluoropyrimidine-5-carbonyl fluoride
CID 20083968
2,4,6-Trichloropyrimidine-5-carbonyl chloride
CID 13264361
4-Amino-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 9855786

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride?
The IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride (CID 72699144) is 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride.
What is the SMILES notation for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride?
The canonical SMILES for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride is CSc1nc(Cl)c(C(=O)Cl)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride?
The InChIKey is MHZGWIOWCZZQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3N2OS/c1-13-6-10-3(7)2(5(9)12)4(8)11-6/h1H3.
What are the key properties of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride?
4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride has a molecular weight of 257.53 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride is sourced from PubChem (CID 72699144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).