6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione

C8H10N2O3S — CID 86765053

IUPAC6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1C1CS(=O)C1
InChIInChI=1S/C8H10N2O3S/c1-5-2-7(11)9-8(12)10(5)6-3-14(13)4-6/h2,6H,3-4H2,1H3,(H,9,11,12)
InChIKeySCSBCWXZZZIAEU-UHFFFAOYSA-N
MW214.25 g/mol
LogP-0.85
Rot. Bonds1

About 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione

6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione (PubChem CID 86765053) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione
PubChem CID86765053
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1C1CS(=O)C1
InChIInChI=1S/C8H10N2O3S/c1-5-2-7(11)9-8(12)10(5)6-3-14(13)4-6/h2,6H,3-4H2,1H3,(H,9,11,12)
InChIKeySCSBCWXZZZIAEU-UHFFFAOYSA-N
XLogP-0.85
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione (CID 86765053) is 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione is Cc1cc(=O)[nH]c(=O)n1C1CS(=O)C1.
What is the InChIKey of 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione?
The InChIKey is SCSBCWXZZZIAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5-2-7(11)9-8(12)10(5)6-3-14(13)4-6/h2,6H,3-4H2,1H3,(H,9,11,12).
What are the key properties of 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione?
6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione has a molecular weight of 214.25 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 86765053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).