4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C12H12N2O3S2 — CID 135987293

IUPAC4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(CS(=O)(=O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C12H12N2O3S2/c1-18-12-13-9(7-11(15)14-12)8-19(16,17)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyCZWPUSPNEQTLNZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.47
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135987293) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135987293
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(CS(=O)(=O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C12H12N2O3S2/c1-18-12-13-9(7-11(15)14-12)8-19(16,17)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyCZWPUSPNEQTLNZ-UHFFFAOYSA-N
XLogP1.47
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135987293) is 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(CS(=O)(=O)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is CZWPUSPNEQTLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-18-12-13-9(7-11(15)14-12)8-19(16,17)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14,15).
What are the key properties of 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 296.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135987293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).