3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal

C18H28O2SSi — CID 10735635

IUPAC3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal
SMILESC[Si](C)(C)OC(CC=O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C18H28O2SSi/c1-22(2,3)20-17(12-15-19)18(13-8-5-9-14-18)21-16-10-6-4-7-11-16/h4,6-7,10-11,15,17H,5,8-9,12-14H2,1-3H3
InChIKeyXGOSVDRXYBJJQZ-UHFFFAOYSA-N
MW336.57 g/mol
LogP5.29
Rot. Bonds7

About 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal

3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal (PubChem CID 10735635) has the molecular formula C18H28O2SSi and a molecular weight of 336.57 g/mol. Its IUPAC name is 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal.

Molecular Properties

Compound Name3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal
PubChem CID10735635
Molecular FormulaC18H28O2SSi
Molecular Weight336.57 g/mol
Exact Mass336.16
IUPAC Name3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal
SMILESC[Si](C)(C)OC(CC=O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C18H28O2SSi/c1-22(2,3)20-17(12-15-19)18(13-8-5-9-14-18)21-16-10-6-4-7-11-16/h4,6-7,10-11,15,17H,5,8-9,12-14H2,1-3H3
InChIKeyXGOSVDRXYBJJQZ-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-phenyl 3-cyclohexyl-3-hydroxypropanethioate
CID 102177291
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870
6-Cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
CID 134874912
5-Cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
CID 134874913
6-Cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
CID 134874957
4-Methoxy-3-methyl-5-phenylsulfanylundecan-2-one
CID 134875146
S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
CID 134930458
S-tert-butyl (3R,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
CID 134930717
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
Ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
CID 10619804

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal?
The IUPAC name of 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal (CID 10735635) is 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal.
What is the SMILES notation for 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal?
The canonical SMILES for 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal is C[Si](C)(C)OC(CC=O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal?
The InChIKey is XGOSVDRXYBJJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2SSi/c1-22(2,3)20-17(12-15-19)18(13-8-5-9-14-18)21-16-10-6-4-7-11-16/h4,6-7,10-11,15,17H,5,8-9,12-14H2,1-3H3.
What are the key properties of 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal?
3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal has a molecular weight of 336.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal is sourced from PubChem (CID 10735635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).