2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol

C18H38O3S2Si — CID 87112044

IUPAC2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol
SMILESCCO[Si](CCC1CCCCC1(CCS)CCS)(OCC)OCC
InChIInChI=1S/C18H38O3S2Si/c1-4-19-24(20-5-2,21-6-3)16-10-17-9-7-8-11-18(17,12-14-22)13-15-23/h17,22-23H,4-16H2,1-3H3
InChIKeyYRTUOZPOKXMZMD-UHFFFAOYSA-N
MW394.72 g/mol
LogP5.24
Rot. Bonds13

About 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol

2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol (PubChem CID 87112044) has the molecular formula C18H38O3S2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol.

Molecular Properties

Compound Name2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol
PubChem CID87112044
Molecular FormulaC18H38O3S2Si
Molecular Weight394.72 g/mol
Exact Mass394.20
IUPAC Name2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol
SMILESCCO[Si](CCC1CCCCC1(CCS)CCS)(OCC)OCC
InChIInChI=1S/C18H38O3S2Si/c1-4-19-24(20-5-2,21-6-3)16-10-17-9-7-8-11-18(17,12-14-22)13-15-23/h17,22-23H,4-16H2,1-3H3
InChIKeyYRTUOZPOKXMZMD-UHFFFAOYSA-N
XLogP5.24
TPSA27.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[1,2-bis(2-trimethoxysilylethyl)cyclohexyl]ethyl-trimethoxysilane
CID 21186922
triethoxy-[3-[2-[1-(2-triethoxysilylethyl)-2-[2-(3-triethoxysilylpropyltetrasulfanyl)ethyl]cyclohexyl]ethyltetrasulfanyl]propyl]silane
CID 87139884
[2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane
CID 142660714
triethoxy-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]silane
CID 19366376
2-[3,3-bis(ethenyl)cyclohexyl]ethyl-triethoxysilane
CID 67608621
2-[2,2-bis(2-hydroxyethyl)cyclopentacosyl]ethanol
CID 150682925
azane;3-triethoxysilylpropane-1-thiol
CID 174882567
2-propylcyclohexane-1,1-diol
CID 19352764
triethoxy-[2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silane
CID 99738442
29-triethoxysilylnonacosane-1-thiol
CID 87683851
20-triethoxysilylicosane-1-thiol
CID 87684173
[2-butyl-1-(hydroxymethyl)cyclohexyl]methanol
CID 18784276

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol?
The IUPAC name of 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol (CID 87112044) is 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol.
What is the SMILES notation for 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol?
The canonical SMILES for 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol is CCO[Si](CCC1CCCCC1(CCS)CCS)(OCC)OCC.
What is the InChIKey of 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol?
The InChIKey is YRTUOZPOKXMZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S2Si/c1-4-19-24(20-5-2,21-6-3)16-10-17-9-7-8-11-18(17,12-14-22)13-15-23/h17,22-23H,4-16H2,1-3H3.
What are the key properties of 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol?
2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol has a molecular weight of 394.72 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-sulfanylethyl)-2-(2-triethoxysilylethyl)cyclohexyl]ethanethiol is sourced from PubChem (CID 87112044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).