(1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione

C18H17N3O4S3 — CID 140771064

About (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione

(1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione (PubChem CID 140771064) has the molecular formula C18H17N3O4S3 and a molecular weight of 435.55 g/mol. Its IUPAC name is (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione.

Molecular Properties

• Compound Name: (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
• PubChem CID: 140771064
• Molecular Formula: C18H17N3O4S3
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.04
• IUPAC Name: (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
• SMILES: [C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)C(C)(C(=O)N2C1c1ccc2c(c1)OCO2)S3=S=S
• InChI: InChI=1S/C18H17N3O4S3/c1-16(19-3)8-18-15(23)20(4)17(2,28(18)27-26)14(22)21(18)13(16)10-5-6-11-12(7-10)25-9-24-11/h5-7,13H,8-9H2,1-2,4H3/t13?,16-,17?,18-,28?/m0/s1
• InChIKey: KVXUXNPLOXDCOC-QTOFLZQASA-N
• XLogP: 1.34
• TPSA: 63.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?

The IUPAC name of (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione (CID 140771064) is (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione.

What is the SMILES notation for (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?

The canonical SMILES for (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione is [C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)C(C)(C(=O)N2C1c1ccc2c(c1)OCO2)S3=S=S.

What is the InChIKey of (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?

The InChIKey is KVXUXNPLOXDCOC-QTOFLZQASA-N. The full InChI is InChI=1S/C18H17N3O4S3/c1-16(19-3)8-18-15(23)20(4)17(2,28(18)27-26)14(22)21(18)13(16)10-5-6-11-12(7-10)25-9-24-11/h5-7,13H,8-9H2,1-2,4H3/t13?,16-,17?,18-,28?/m0/s1.

What are the key properties of (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?

(1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione has a molecular weight of 435.55 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione is sourced from PubChem (CID 140771064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).