2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C15H18N2OS3 — CID 80583965

About 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 80583965) has the molecular formula C15H18N2OS3 and a molecular weight of 338.52 g/mol. Its IUPAC name is 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 80583965
• Molecular Formula: C15H18N2OS3
• Molecular Weight: 338.52 g/mol
• Exact Mass: 338.06
• IUPAC Name: 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2c3c(sc2[nH]c(=S)n1CC1CCCS1)CCCC3
• InChI: InChI=1S/C15H18N2OS3/c18-14-12-10-5-1-2-6-11(10)21-13(12)16-15(19)17(14)8-9-4-3-7-20-9/h9H,1-8H2,(H,16,19)
• InChIKey: REJQARVUESDUKT-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 37.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 80583965) is 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2[nH]c(=S)n1CC1CCCS1)CCCC3.

What is the InChIKey of 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is REJQARVUESDUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS3/c18-14-12-10-5-1-2-6-11(10)21-13(12)16-15(19)17(14)8-9-4-3-7-20-9/h9H,1-8H2,(H,16,19).

What are the key properties of 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 338.52 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 80583965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).