tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane

C42H65Cl5N4O6S2 — CID 161295360

About tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane (PubChem CID 161295360) has the molecular formula C42H65Cl5N4O6S2 and a molecular weight of 963.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane
• PubChem CID: 161295360
• Molecular Formula: C42H65Cl5N4O6S2
• Molecular Weight: 963.40 g/mol
• Exact Mass: 960.28
• IUPAC Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane
• SMILES: C=CC[C@@](CN(C)C(=O)CC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@@](CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.CCC(=O)Cl.S.S
• InChI: InChI=1S/C21H30Cl2N2O3.C18H26Cl2N2O2.C3H5ClO.2H2S/c1-8-12-21(14-24(6)18(26)9-2,15-10-11-16(22)17(23)13-15)25(7)19(27)28-20(3,4)5;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;1-2-3(4)5;;/h8,10-11,13H,1,9,12,14H2,2-7H3;7-9,11,21H,1,10,12H2,2-6H3;2H2,1H3;2*1H2/t21-;18-;;;/m11.../s1
• InChIKey: VGWZNBMDROIIRL-QBNDZZBTSA-N
• XLogP: 11.74
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.40
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane?

The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane (CID 161295360) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane.

What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane?

The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane is C=CC[C@@](CN(C)C(=O)CC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@@](CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.CCC(=O)Cl.S.S.

What is the InChIKey of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane?

The InChIKey is VGWZNBMDROIIRL-QBNDZZBTSA-N. The full InChI is InChI=1S/C21H30Cl2N2O3.C18H26Cl2N2O2.C3H5ClO.2H2S/c1-8-12-21(14-24(6)18(26)9-2,15-10-11-16(22)17(23)13-15)25(7)19(27)28-20(3,4)5;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;1-2-3(4)5;;/h8,10-11,13H,1,9,12,14H2,2-7H3;7-9,11,21H,1,10,12H2,2-6H3;2H2,1H3;2*1H2/t21-;18-;;;/m11.../s1.

What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane?

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane has a molecular weight of 963.40 g/mol, XLogP of 11.74, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride;sulfane is sourced from PubChem (CID 161295360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).