3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C10H10N2O3S — CID 11020941

IUPAC3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2sc3c(c2c(=O)n1O)CCCC3
InChIInChI=1S/C10H10N2O3S/c13-9-7-5-3-1-2-4-6(5)16-8(7)11-10(14)12(9)15/h15H,1-4H2,(H,11,14)
InChIKeyJIXRHKKCEYODJB-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.87
Rot. Bonds

About 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 11020941) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID11020941
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2sc3c(c2c(=O)n1O)CCCC3
InChIInChI=1S/C10H10N2O3S/c13-9-7-5-3-1-2-4-6(5)16-8(7)11-10(14)12(9)15/h15H,1-4H2,(H,11,14)
InChIKeyJIXRHKKCEYODJB-UHFFFAOYSA-N
XLogP0.87
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 11020941) is 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is O=c1[nH]c2sc3c(c2c(=O)n1O)CCCC3.
What is the InChIKey of 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JIXRHKKCEYODJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c13-9-7-5-3-1-2-4-6(5)16-8(7)11-10(14)12(9)15/h15H,1-4H2,(H,11,14).
What are the key properties of 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 238.27 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11020941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).