3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile

C24H44N2O2S2Si2 — CID 10255865

About 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile

3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile (PubChem CID 10255865) has the molecular formula C24H44N2O2S2Si2 and a molecular weight of 512.93 g/mol. Its IUPAC name is 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile.

Molecular Properties

• Compound Name: 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile
• PubChem CID: 10255865
• Molecular Formula: C24H44N2O2S2Si2
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.24
• IUPAC Name: 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile
• SMILES: CC(C)(C)[Si](C)(C)OC/C(=C/C=C(/CO[Si](C)(C)C(C)(C)C)SCCC#N)SCCC#N
• InChI: InChI=1S/C24H44N2O2S2Si2/c1-23(2,3)31(7,8)27-19-21(29-17-11-15-25)13-14-22(30-18-12-16-26)20-28-32(9,10)24(4,5)6/h13-14H,11-12,17-20H2,1-10H3/b21-13-,22-14-
• InChIKey: FKASVNTVRZWFEN-JZTLMNBPSA-N
• XLogP: 8.09
• TPSA: 66.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile?

The IUPAC name of 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile (CID 10255865) is 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile.

What is the SMILES notation for 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile?

The canonical SMILES for 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile is CC(C)(C)[Si](C)(C)OC/C(=C/C=C(/CO[Si](C)(C)C(C)(C)C)SCCC#N)SCCC#N.

What is the InChIKey of 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile?

The InChIKey is FKASVNTVRZWFEN-JZTLMNBPSA-N. The full InChI is InChI=1S/C24H44N2O2S2Si2/c1-23(2,3)31(7,8)27-19-21(29-17-11-15-25)13-14-22(30-18-12-16-26)20-28-32(9,10)24(4,5)6/h13-14H,11-12,17-20H2,1-10H3/b21-13-,22-14-.

What are the key properties of 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile?

3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile has a molecular weight of 512.93 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 10255865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).