S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate

C24H46O5S2Si — CID 59431332

IUPACS-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate
SMILESCCO[Si](CCC1CCC(CCSC(=O)CC)C(CCSC(=O)CC)C1)(OCC)OCC
InChIInChI=1S/C24H46O5S2Si/c1-6-23(25)30-16-13-21-12-11-20(19-22(21)14-17-31-24(26)7-2)15-18-32(27-8-3,28-9-4)29-10-5/h20-22H,6-19H2,1-5H3
InChIKeyWDCDPNRSBTYCFK-UHFFFAOYSA-N
MW506.85 g/mol
LogP6.58
Rot. Bonds17

About S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate

S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate (PubChem CID 59431332) has the molecular formula C24H46O5S2Si and a molecular weight of 506.85 g/mol. Its IUPAC name is S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate.

Molecular Properties

Compound NameS-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate
PubChem CID59431332
Molecular FormulaC24H46O5S2Si
Molecular Weight506.85 g/mol
Exact Mass506.26
IUPAC NameS-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate
SMILESCCO[Si](CCC1CCC(CCSC(=O)CC)C(CCSC(=O)CC)C1)(OCC)OCC
InChIInChI=1S/C24H46O5S2Si/c1-6-23(25)30-16-13-21-12-11-20(19-22(21)14-17-31-24(26)7-2)15-18-32(27-8-3,28-9-4)29-10-5/h20-22H,6-19H2,1-5H3
InChIKeyWDCDPNRSBTYCFK-UHFFFAOYSA-N
XLogP6.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.85
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate?
The IUPAC name of S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate (CID 59431332) is S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate.
What is the SMILES notation for S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate?
The canonical SMILES for S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate is CCO[Si](CCC1CCC(CCSC(=O)CC)C(CCSC(=O)CC)C1)(OCC)OCC.
What is the InChIKey of S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate?
The InChIKey is WDCDPNRSBTYCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5S2Si/c1-6-23(25)30-16-13-21-12-11-20(19-22(21)14-17-31-24(26)7-2)15-18-32(27-8-3,28-9-4)29-10-5/h20-22H,6-19H2,1-5H3.
What are the key properties of S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate?
S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate has a molecular weight of 506.85 g/mol, XLogP of 6.58, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate is sourced from PubChem (CID 59431332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).