(2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane

C26H41N3OS4 — CID 158615345

About (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane

(2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane (PubChem CID 158615345) has the molecular formula C26H41N3OS4 and a molecular weight of 539.90 g/mol. Its IUPAC name is (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane
• PubChem CID: 158615345
• Molecular Formula: C26H41N3OS4
• Molecular Weight: 539.90 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane
• SMILES: Cc1ccc2c(ccc3[nH]c([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)[C@@H](C)C(C)C)nc32)c1.S.S.S.S
• InChI: InChI=1S/C26H33N3O.4H2S/c1-15(2)17(4)26(30)29-22-8-6-5-7-19(22)14-23(29)25-27-21-12-10-18-13-16(3)9-11-20(18)24(21)28-25;;;;/h9-13,15,17,19,22-23H,5-8,14H2,1-4H3,(H,27,28);4*1H2/t17-,19-,22-,23-;;;;/m0..../s1
• InChIKey: HXIACOUKTAKXID-RTOAKRJOSA-N
• XLogP: 6.60
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.90
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane?

The IUPAC name of (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane (CID 158615345) is (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane.

What is the SMILES notation for (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane?

The canonical SMILES for (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane is Cc1ccc2c(ccc3[nH]c([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)[C@@H](C)C(C)C)nc32)c1.S.S.S.S.

What is the InChIKey of (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane?

The InChIKey is HXIACOUKTAKXID-RTOAKRJOSA-N. The full InChI is InChI=1S/C26H33N3O.4H2S/c1-15(2)17(4)26(30)29-22-8-6-5-7-19(22)14-23(29)25-27-21-12-10-18-13-16(3)9-11-20(18)24(21)28-25;;;;/h9-13,15,17,19,22-23H,5-8,14H2,1-4H3,(H,27,28);4*1H2/t17-,19-,22-,23-;;;;/m0..../s1.

What are the key properties of (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane?

(2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane has a molecular weight of 539.90 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane is sourced from PubChem (CID 158615345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).