5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C13H14N2O3S2 — CID 1488919

IUPAC5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H14N2O3S2/c1-9(2)19-13-14-8-11(12(16)15-13)20(17,18)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15,16)
InChIKeyBGEWLDNJLCIOCV-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.10
Rot. Bonds4

About 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 1488919) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID1488919
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H14N2O3S2/c1-9(2)19-13-14-8-11(12(16)15-13)20(17,18)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15,16)
InChIKeyBGEWLDNJLCIOCV-UHFFFAOYSA-N
XLogP2.10
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Amino-2-{[2-(phenylthio)ethyl]thio}-4-pyrimidinol
CID 135547407
2-(Methylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488918
5-(Phenylsulfonyl)-2-(2-propynylsulfanyl)-4-pyrimidinol
CID 2765798
N-[2-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 135450663
Methyl 2-((1,6-dihydro-6-oxo-5-(phenylsulfonyl)-2-pyrimidinyl)thio)acetate
CID 1479822
2-(Dimethylamino)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488221
4(1H)-Pyrimidinone, 2-(butylthio)-6-(phenylthio)-
CID 478084
4-amino-2-[(4-methylsulfonylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136042281
Pyrimidine, 2-amino-4-hydroxy-5-phenylthio-
CID 57143088
7-amino-3-[(phenylsulfonyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5196327
2-((5-((4-Butylphenyl)sulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 22575533
7-Amino-3-phenylsulfonyl-methyl-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 129739679

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 1488919) is 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)Sc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is BGEWLDNJLCIOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-9(2)19-13-14-8-11(12(16)15-13)20(17,18)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15,16).
What are the key properties of 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 310.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 1488919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).