tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane

C24H35N3O4S4 — CID 160530829

About tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane

tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane (PubChem CID 160530829) has the molecular formula C24H35N3O4S4 and a molecular weight of 557.83 g/mol. Its IUPAC name is tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane
• PubChem CID: 160530829
• Molecular Formula: C24H35N3O4S4
• Molecular Weight: 557.83 g/mol
• Exact Mass: 557.15
• IUPAC Name: tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane
• SMILES: CC[C@H](N[S@@](=O)C(C)(C)C)c1csc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ccccc23)n1.S.S
• InChI: InChI=1S/C24H31N3O4S2.2H2S/c1-8-17(26-33(30)24(5,6)7)18-14-32-21(25-18)20(28)16-13-27(22(29)31-23(2,3)4)19-12-10-9-11-15(16)19;;/h9-14,17,26H,8H2,1-7H3;2*1H2/t17-,33-;;/m0../s1
• InChIKey: QVMWHCVAULRXIH-FFDSPROZSA-N
• XLogP: 5.84
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.83
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane?

The IUPAC name of tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane (CID 160530829) is tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane.

What is the SMILES notation for tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane?

The canonical SMILES for tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane is CC[C@H](N[S@@](=O)C(C)(C)C)c1csc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ccccc23)n1.S.S.

What is the InChIKey of tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane?

The InChIKey is QVMWHCVAULRXIH-FFDSPROZSA-N. The full InChI is InChI=1S/C24H31N3O4S2.2H2S/c1-8-17(26-33(30)24(5,6)7)18-14-32-21(25-18)20(28)16-13-27(22(29)31-23(2,3)4)19-12-10-9-11-15(16)19;;/h9-14,17,26H,8H2,1-7H3;2*1H2/t17-,33-;;/m0../s1.

What are the key properties of tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane?

tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane has a molecular weight of 557.83 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane is sourced from PubChem (CID 160530829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).