1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate

C27H39NO4S2 — CID 100966079

About 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate

1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate (PubChem CID 100966079) has the molecular formula C27H39NO4S2 and a molecular weight of 505.75 g/mol. Its IUPAC name is 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate.

Molecular Properties

• Compound Name: 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate
• PubChem CID: 100966079
• Molecular Formula: C27H39NO4S2
• Molecular Weight: 505.75 g/mol
• Exact Mass: 505.23
• IUPAC Name: 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate
• SMILES: CCOC(=O)/C(=C/[C@H](C)C(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1)N=C(SC)SC
• InChI: InChI=1S/C27H39NO4S2/c1-8-31-25(30)22(28-26(33-6)34-7)17-19(3)24(29)32-23-16-18(2)14-15-21(23)27(4,5)20-12-10-9-11-13-20/h9-13,17-19,21,23H,8,14-16H2,1-7H3/b22-17-/t18?,19-,21?,23?/m0/s1
• InChIKey: WPFBLATYGRMMRY-ICZWGHNRSA-N
• XLogP: 6.48
• TPSA: 64.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.75
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate?

The IUPAC name of 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate (CID 100966079) is 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate.

What is the SMILES notation for 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate?

The canonical SMILES for 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate is CCOC(=O)/C(=C/[C@H](C)C(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1)N=C(SC)SC.

What is the InChIKey of 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate?

The InChIKey is WPFBLATYGRMMRY-ICZWGHNRSA-N. The full InChI is InChI=1S/C27H39NO4S2/c1-8-31-25(30)22(28-26(33-6)34-7)17-19(3)24(29)32-23-16-18(2)14-15-21(23)27(4,5)20-12-10-9-11-13-20/h9-13,17-19,21,23H,8,14-16H2,1-7H3/b22-17-/t18?,19-,21?,23?/m0/s1.

What are the key properties of 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate?

1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate has a molecular weight of 505.75 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate is sourced from PubChem (CID 100966079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).