2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C10H6N2OS2 — CID 10681200

IUPAC2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2sc3ccccc3c12
InChIInChI=1S/C10H6N2OS2/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8/h1-4H,(H2,11,12,13,14)
InChIKeyYAAQQAOMGHAZMD-UHFFFAOYSA-N
MW234.31 g/mol
LogP2.80
Rot. Bonds

About 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10681200) has the molecular formula C10H6N2OS2 and a molecular weight of 234.31 g/mol. Its IUPAC name is 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10681200
Molecular FormulaC10H6N2OS2
Molecular Weight234.31 g/mol
Exact Mass233.99
IUPAC Name2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2sc3ccccc3c12
InChIInChI=1S/C10H6N2OS2/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8/h1-4H,(H2,11,12,13,14)
InChIKeyYAAQQAOMGHAZMD-UHFFFAOYSA-N
XLogP2.80
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10681200) is 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2sc3ccccc3c12.
What is the InChIKey of 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YAAQQAOMGHAZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2OS2/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8/h1-4H,(H2,11,12,13,14).
What are the key properties of 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 234.31 g/mol, XLogP of 2.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10681200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).