2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate

C27H35ClN2O4S2 — CID 154614996

About 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate

2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate (PubChem CID 154614996) has the molecular formula C27H35ClN2O4S2 and a molecular weight of 551.17 g/mol. Its IUPAC name is 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate
• PubChem CID: 154614996
• Molecular Formula: C27H35ClN2O4S2
• Molecular Weight: 551.17 g/mol
• Exact Mass: 550.17
• IUPAC Name: 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate
• SMILES: CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OCCOCCOCCCCCCCl)cc1C2(C)C
• InChI: InChI=1S/C27H35ClN2O4S2/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)30(3)4)15-19(18-29)26(31)34-14-13-33-12-11-32-10-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3/b19-15+
• InChIKey: BTLNNWVLKUYTLQ-XDJHFCHBSA-N
• XLogP: 6.46
• TPSA: 71.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.17
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate?

The IUPAC name of 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate (CID 154614996) is 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate.

What is the SMILES notation for 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate?

The canonical SMILES for 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate is CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OCCOCCOCCCCCCCl)cc1C2(C)C.

What is the InChIKey of 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate?

The InChIKey is BTLNNWVLKUYTLQ-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H35ClN2O4S2/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)30(3)4)15-19(18-29)26(31)34-14-13-33-12-11-32-10-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3/b19-15+.

What are the key properties of 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate?

2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate has a molecular weight of 551.17 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate is sourced from PubChem (CID 154614996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).