2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine

C13H10N2O2S3 — CID 134201955

IUPAC2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine
SMILESCS(=O)(=O)c1nc(-c2cccs2)cc(-c2cccs2)n1
InChIInChI=1S/C13H10N2O2S3/c1-20(16,17)13-14-9(11-4-2-6-18-11)8-10(15-13)12-5-3-7-19-12/h2-8H,1H3
InChIKeyUSFFAPJUOLEKKT-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.34
Rot. Bonds3

About 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine

2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine (PubChem CID 134201955) has the molecular formula C13H10N2O2S3 and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine
PubChem CID134201955
Molecular FormulaC13H10N2O2S3
Molecular Weight322.44 g/mol
Exact Mass321.99
IUPAC Name2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine
SMILESCS(=O)(=O)c1nc(-c2cccs2)cc(-c2cccs2)n1
InChIInChI=1S/C13H10N2O2S3/c1-20(16,17)13-14-9(11-4-2-6-18-11)8-10(15-13)12-5-3-7-19-12/h2-8H,1H3
InChIKeyUSFFAPJUOLEKKT-UHFFFAOYSA-N
XLogP3.34
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine?
The IUPAC name of 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine (CID 134201955) is 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine.
What is the SMILES notation for 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine?
The canonical SMILES for 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine is CS(=O)(=O)c1nc(-c2cccs2)cc(-c2cccs2)n1.
What is the InChIKey of 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine?
The InChIKey is USFFAPJUOLEKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S3/c1-20(16,17)13-14-9(11-4-2-6-18-11)8-10(15-13)12-5-3-7-19-12/h2-8H,1H3.
What are the key properties of 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine?
2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine has a molecular weight of 322.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4,6-dithiophen-2-ylpyrimidine is sourced from PubChem (CID 134201955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).