tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium

C34H35NO8S2 — CID 174147459

About tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium

tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium (PubChem CID 174147459) has the molecular formula C34H35NO8S2 and a molecular weight of 649.79 g/mol. Its IUPAC name is tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium.

Molecular Properties

• Compound Name: tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium
• PubChem CID: 174147459
• Molecular Formula: C34H35NO8S2
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.18
• IUPAC Name: tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium
• SMILES: C=CCSC1OC(C=N[S+]([O-])C(C)(C)C)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C34H35NO8S2/c1-5-21-44-33-29(43-32(38)25-19-13-8-14-20-25)28(42-31(37)24-17-11-7-12-18-24)27(41-30(36)23-15-9-6-10-16-23)26(40-33)22-35-45(39)34(2,3)4/h5-20,22,26-29,33H,1,21H2,2-4H3
• InChIKey: MWKCJHYLZOXEID-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 123.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium?

The IUPAC name of tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium (CID 174147459) is tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium.

What is the SMILES notation for tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium?

The canonical SMILES for tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium is C=CCSC1OC(C=N[S+]([O-])C(C)(C)C)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium?

The InChIKey is MWKCJHYLZOXEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO8S2/c1-5-21-44-33-29(43-32(38)25-19-13-8-14-20-25)28(42-31(37)24-17-11-7-12-18-24)27(41-30(36)23-15-9-6-10-16-23)26(40-33)22-35-45(39)34(2,3)4/h5-20,22,26-29,33H,1,21H2,2-4H3.

What are the key properties of tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium?

tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium has a molecular weight of 649.79 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-oxido-[(3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl)methylideneamino]sulfanium is sourced from PubChem (CID 174147459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).