azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite

C29H50IN3O2S2 — CID 145294857

About azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite

azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite (PubChem CID 145294857) has the molecular formula C29H50IN3O2S2 and a molecular weight of 663.78 g/mol. Its IUPAC name is azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite.

Molecular Properties

• Compound Name: azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite
• PubChem CID: 145294857
• Molecular Formula: C29H50IN3O2S2
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.24
• IUPAC Name: azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(OCCOSI)CCC4(C)C3CCC12C.CSN=[N+]=[N-]
• InChI: InChI=1S/C28H47IO2S.CH3N3S/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-19-23(30-17-18-31-32-29)13-15-28(22,4)26(24)14-16-27(21,25)3;1-5-4-3-2/h9,20-21,23-26H,5-8,10-19H2,1-4H3;1H3
• InChIKey: UNWVEGZANYCKLH-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 67.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite?

The IUPAC name of azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite (CID 145294857) is azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite.

What is the SMILES notation for azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite?

The canonical SMILES for azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite is CC(C)CCCCC1CCC2C3CC=C4CC(OCCOSI)CCC4(C)C3CCC12C.CSN=[N+]=[N-].

What is the InChIKey of azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite?

The InChIKey is UNWVEGZANYCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47IO2S.CH3N3S/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-19-23(30-17-18-31-32-29)13-15-28(22,4)26(24)14-16-27(21,25)3;1-5-4-3-2/h9,20-21,23-26H,5-8,10-19H2,1-4H3;1H3.

What are the key properties of azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite?

azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite has a molecular weight of 663.78 g/mol, XLogP of 10.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azidosulfanylmethane;2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy thiohypoiodite is sourced from PubChem (CID 145294857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).