4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol

C9H12N2O3S2 — CID 61382894

IUPAC4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol
SMILESCc1cnc(SC2CS(=O)(=O)CC2O)nc1
InChIInChI=1S/C9H12N2O3S2/c1-6-2-10-9(11-3-6)15-8-5-16(13,14)4-7(8)12/h2-3,7-8,12H,4-5H2,1H3
InChIKeyHOYFNUVXDFHSLA-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.04
Rot. Bonds2

About 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol

4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol (PubChem CID 61382894) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol
PubChem CID61382894
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol
SMILESCc1cnc(SC2CS(=O)(=O)CC2O)nc1
InChIInChI=1S/C9H12N2O3S2/c1-6-2-10-9(11-3-6)15-8-5-16(13,14)4-7(8)12/h2-3,7-8,12H,4-5H2,1H3
InChIKeyHOYFNUVXDFHSLA-UHFFFAOYSA-N
XLogP0.04
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol (CID 61382894) is 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol is Cc1cnc(SC2CS(=O)(=O)CC2O)nc1.
What is the InChIKey of 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol?
The InChIKey is HOYFNUVXDFHSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-6-2-10-9(11-3-6)15-8-5-16(13,14)4-7(8)12/h2-3,7-8,12H,4-5H2,1H3.
What are the key properties of 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol?
4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol has a molecular weight of 260.34 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylpyrimidin-2-yl)sulfanyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 61382894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).