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

C40H61Cl5N4O6S2 — CID 160721247

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

acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane (PubChem CID 160721247) has the molecular formula C40H61Cl5N4O6S2 and a molecular weight of 935.35 g/mol. Its IUPAC name is acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane.

Molecular Properties

• Compound Name: acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane
• PubChem CID: 160721247
• Molecular Formula: C40H61Cl5N4O6S2
• Molecular Weight: 935.35 g/mol
• Exact Mass: 932.25
• IUPAC Name: acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane
• SMILES: C=CC[C@@](CN(C)C(C)=O)(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.CC(=O)Cl.S.S
• InChI: InChI=1S/C20H28Cl2N2O3.C18H26Cl2N2O2.C2H3ClO.2H2S/c1-8-11-20(13-23(6)14(2)25,15-9-10-16(21)17(22)12-15)24(7)18(26)27-19(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;;/h8-10,12H,1,11,13H2,2-7H3;7-9,11,21H,1,10,12H2,2-6H3;1H3;2*1H2/t20-;18-;;;/m11.../s1
• InChIKey: RTDBXIZQWFUJBS-OVVFDJLVSA-N
• XLogP: 10.96
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.35
LogP ≤ 5	10.96
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 acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane?

The IUPAC name of acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane (CID 160721247) is acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane.

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

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

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

The InChIKey is RTDBXIZQWFUJBS-OVVFDJLVSA-N. The full InChI is InChI=1S/C20H28Cl2N2O3.C18H26Cl2N2O2.C2H3ClO.2H2S/c1-8-11-20(13-23(6)14(2)25,15-9-10-16(21)17(22)12-15)24(7)18(26)27-19(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;;/h8-10,12H,1,11,13H2,2-7H3;7-9,11,21H,1,10,12H2,2-6H3;1H3;2*1H2/t20-;18-;;;/m11.../s1.

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

acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane has a molecular weight of 935.35 g/mol, XLogP of 10.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;sulfane is sourced from PubChem (CID 160721247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).