[(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

C17H13F3N2O4S2 — CID 6554565

About [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

[(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 6554565) has the molecular formula C17H13F3N2O4S2 and a molecular weight of 430.43 g/mol. Its IUPAC name is [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
• PubChem CID: 6554565
• Molecular Formula: C17H13F3N2O4S2
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.03
• IUPAC Name: [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
• SMILES: O=C(c1cccs1)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=S)N[C@@]1(O)C(F)(F)F
• InChI: InChI=1S/C17H13F3N2O4S2/c18-17(19,20)16(24)12(14(23)11-2-1-5-28-11)13(21-15(27)22-16)8-3-4-9-10(6-8)26-7-25-9/h1-6,12-13,24H,7H2,(H2,21,22,27)/t12-,13+,16-/m0/s1
• InChIKey: ZQKUXTFDTKXXLY-ZENOOKHLSA-N
• XLogP: 2.75
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The IUPAC name of [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 6554565) is [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=S)N[C@@]1(O)C(F)(F)F.

What is the InChIKey of [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The InChIKey is ZQKUXTFDTKXXLY-ZENOOKHLSA-N. The full InChI is InChI=1S/C17H13F3N2O4S2/c18-17(19,20)16(24)12(14(23)11-2-1-5-28-11)13(21-15(27)22-16)8-3-4-9-10(6-8)26-7-25-9/h1-6,12-13,24H,7H2,(H2,21,22,27)/t12-,13+,16-/m0/s1.

What are the key properties of [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

[(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 430.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 6554565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).