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

C18H30N2O2S2Si — CID 10023823

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

3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile (PubChem CID 10023823) has the molecular formula C18H30N2O2S2Si and a molecular weight of 398.67 g/mol. Its IUPAC name is 3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile.

Molecular Properties

• Compound Name: 3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile
• PubChem CID: 10023823
• Molecular Formula: C18H30N2O2S2Si
• Molecular Weight: 398.67 g/mol
• Exact Mass: 398.15
• IUPAC Name: 3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile
• SMILES: CC(C)(C)[Si](C)(C)OC/C(=C/C=C(/CO)SCCC#N)SCCC#N
• InChI: InChI=1S/C18H30N2O2S2Si/c1-18(2,3)25(4,5)22-15-17(24-13-7-11-20)9-8-16(14-21)23-12-6-10-19/h8-9,21H,6-7,12-15H2,1-5H3/b16-8-,17-9-
• InChIKey: ZPLALPGNJIPMTH-JCDHFMOQSA-N
• XLogP: 5.06
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile?

The IUPAC name of 3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile (CID 10023823) is 3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile.

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

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

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

The InChIKey is ZPLALPGNJIPMTH-JCDHFMOQSA-N. The full InChI is InChI=1S/C18H30N2O2S2Si/c1-18(2,3)25(4,5)22-15-17(24-13-7-11-20)9-8-16(14-21)23-12-6-10-19/h8-9,21H,6-7,12-15H2,1-5H3/b16-8-,17-9-.

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

3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile has a molecular weight of 398.67 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 10023823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).