methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate

C22H30O2SSi — CID 10318011

IUPACmethyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate
SMILESCOC(=O)[C@H](Sc1ccccc1)[C@@H](CC(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H30O2SSi/c1-17(2)16-20(26(4,5)19-14-10-7-11-15-19)21(22(23)24-3)25-18-12-8-6-9-13-18/h6-15,17,20-21H,16H2,1-5H3/t20-,21-/m1/s1
InChIKeyDDIPGDLVFRXJBA-NHCUHLMSSA-N
MW386.63 g/mol
LogP5.35
Rot. Bonds8

About methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate

methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate (PubChem CID 10318011) has the molecular formula C22H30O2SSi and a molecular weight of 386.63 g/mol. Its IUPAC name is methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate
PubChem CID10318011
Molecular FormulaC22H30O2SSi
Molecular Weight386.63 g/mol
Exact Mass386.17
IUPAC Namemethyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate
SMILESCOC(=O)[C@H](Sc1ccccc1)[C@@H](CC(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H30O2SSi/c1-17(2)16-20(26(4,5)19-14-10-7-11-15-19)21(22(23)24-3)25-18-12-8-6-9-13-18/h6-15,17,20-21H,16H2,1-5H3/t20-,21-/m1/s1
InChIKeyDDIPGDLVFRXJBA-NHCUHLMSSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate 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

Methyl 3-[bis(phenylsulfanyl)methyl]octanoate
CID 12608732
Methyl 6,6-bis(phenylsulfanyl)hexanoate
CID 13839698
methyl 2-[(1R,6S)-6-(2-oxo-2-phenylsulfanylethyl)cyclohex-3-en-1-yl]acetate
CID 13845802
methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate
CID 15040705
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
methyl (1S,2S)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980319
methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980320
Methyl 2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 329220
(2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanal
CID 10044697
(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal
CID 10428371
methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate
CID 10453645
Methyl 5-methyl-2-(phenylsulfanyl)hexanoate
CID 71391857

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate?
The IUPAC name of methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate (CID 10318011) is methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate.
What is the SMILES notation for methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate?
The canonical SMILES for methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate is COC(=O)[C@H](Sc1ccccc1)[C@@H](CC(C)C)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate?
The InChIKey is DDIPGDLVFRXJBA-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H30O2SSi/c1-17(2)16-20(26(4,5)19-14-10-7-11-15-19)21(22(23)24-3)25-18-12-8-6-9-13-18/h6-15,17,20-21H,16H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate?
methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate has a molecular weight of 386.63 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate is sourced from PubChem (CID 10318011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).