methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate

C17H28O2SSi — CID 10892710

IUPACmethyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate
SMILESCOC(=O)CC(CC(C)C)Sc1ccccc1[Si](C)(C)C
InChIInChI=1S/C17H28O2SSi/c1-13(2)11-14(12-17(18)19-3)20-15-9-7-8-10-16(15)21(4,5)6/h7-10,13-14H,11-12H2,1-6H3
InChIKeyFDYJCOCESHNUTM-UHFFFAOYSA-N
MW324.56 g/mol
LogP4.30
Rot. Bonds7

About methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate

methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate (PubChem CID 10892710) has the molecular formula C17H28O2SSi and a molecular weight of 324.56 g/mol. Its IUPAC name is methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate
PubChem CID10892710
Molecular FormulaC17H28O2SSi
Molecular Weight324.56 g/mol
Exact Mass324.16
IUPAC Namemethyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate
SMILESCOC(=O)CC(CC(C)C)Sc1ccccc1[Si](C)(C)C
InChIInChI=1S/C17H28O2SSi/c1-13(2)11-14(12-17(18)19-3)20-15-9-7-8-10-16(15)21(4,5)6/h7-10,13-14H,11-12H2,1-6H3
InChIKeyFDYJCOCESHNUTM-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Methyl 6-phenylsulfanylhexanoate
CID 13839703
Methyl 4-(phenylsulfanyl)-3-cyclohexene-1-carboxylate
CID 12308502
Methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
CID 12586518
methyl 2-[(1R,6S)-6-(2-oxo-2-phenylsulfanylethyl)cyclohex-3-en-1-yl]acetate
CID 13845802
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
CID 134866212
methyl (1S,2S)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980319
methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980320
Methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate
CID 135006100
ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate
CID 138971432

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate?
The IUPAC name of methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate (CID 10892710) is methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate.
What is the SMILES notation for methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate?
The canonical SMILES for methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate is COC(=O)CC(CC(C)C)Sc1ccccc1[Si](C)(C)C.
What is the InChIKey of methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate?
The InChIKey is FDYJCOCESHNUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2SSi/c1-13(2)11-14(12-17(18)19-3)20-15-9-7-8-10-16(15)21(4,5)6/h7-10,13-14H,11-12H2,1-6H3.
What are the key properties of methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate?
methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate has a molecular weight of 324.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-methyl-3-(2-trimethylsilylphenyl)sulfanylhexanoate is sourced from PubChem (CID 10892710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).