S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate

C12H8Cl2N2O3S2 — CID 73254093

IUPACS-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate
SMILESCS(=O)(=O)c1ncc(C(=O)Sc2ccc(Cl)cc2)c(Cl)n1
InChIInChI=1S/C12H8Cl2N2O3S2/c1-21(18,19)12-15-6-9(10(14)16-12)11(17)20-8-4-2-7(13)3-5-8/h2-6H,1H3
InChIKeyBDUPYTSVGLIONE-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.12
Rot. Bonds3

About S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate

S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate (PubChem CID 73254093) has the molecular formula C12H8Cl2N2O3S2 and a molecular weight of 363.25 g/mol. Its IUPAC name is S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate
PubChem CID73254093
Molecular FormulaC12H8Cl2N2O3S2
Molecular Weight363.25 g/mol
Exact Mass361.94
IUPAC NameS-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate
SMILESCS(=O)(=O)c1ncc(C(=O)Sc2ccc(Cl)cc2)c(Cl)n1
InChIInChI=1S/C12H8Cl2N2O3S2/c1-21(18,19)12-15-6-9(10(14)16-12)11(17)20-8-4-2-7(13)3-5-8/h2-6H,1H3
InChIKeyBDUPYTSVGLIONE-UHFFFAOYSA-N
XLogP3.12
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate?
The IUPAC name of S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate (CID 73254093) is S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate is CS(=O)(=O)c1ncc(C(=O)Sc2ccc(Cl)cc2)c(Cl)n1.
What is the InChIKey of S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate?
The InChIKey is BDUPYTSVGLIONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3S2/c1-21(18,19)12-15-6-9(10(14)16-12)11(17)20-8-4-2-7(13)3-5-8/h2-6H,1H3.
What are the key properties of S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate?
S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate has a molecular weight of 363.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate is sourced from PubChem (CID 73254093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).