5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one

C13H10N2O3S2 — CID 2765798

IUPAC5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one
SMILESC#CCSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H10N2O3S2/c1-2-8-19-13-14-9-11(12(16)15-13)20(17,18)10-6-4-3-5-7-10/h1,3-7,9H,8H2,(H,14,15,16)
InChIKeyMWPBAVZRZBVJHV-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.33
Rot. Bonds4

About 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one

5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2765798) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one
PubChem CID2765798
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one
SMILESC#CCSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H10N2O3S2/c1-2-8-19-13-14-9-11(12(16)15-13)20(17,18)10-6-4-3-5-7-10/h1,3-7,9H,8H2,(H,14,15,16)
InChIKeyMWPBAVZRZBVJHV-UHFFFAOYSA-N
XLogP1.33
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-(Isopropylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488919
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
2-Methyl-5-oxo-6-phenylsulfonyl-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidinium chloride
CID 129768707
2-Methyl-6-phenylsulfonyl-5h-[1,3]thiazolo[3,2-a]-pyrimidin-5-one
CID 129768743
2-(Benzylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1479823
5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one
CID 69078014
6-(Benzenesulfonylmethyl)-2-methylsulfanyl-pyrimidin-4-ol
CID 135987293
2-phenylsulfanyl-1H-pyrimidin-6-one
CID 141445798

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one (CID 2765798) is 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one is C#CCSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is MWPBAVZRZBVJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-2-8-19-13-14-9-11(12(16)15-13)20(17,18)10-6-4-3-5-7-10/h1,3-7,9H,8H2,(H,14,15,16).
What are the key properties of 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one?
5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 306.37 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2765798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).