methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate

C13H18O2S3Si — CID 123193287

IUPACmethyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate
SMILESCOC(=O)C(SC(=S)SCCC[SiH3])c1ccccc1
InChIInChI=1S/C13H18O2S3Si/c1-15-12(14)11(10-6-3-2-4-7-10)18-13(16)17-8-5-9-19/h2-4,6-7,11H,5,8-9H2,1,19H3
InChIKeyQWQPULPDRNRJIO-UHFFFAOYSA-N
MW330.57 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate

methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate (PubChem CID 123193287) has the molecular formula C13H18O2S3Si and a molecular weight of 330.57 g/mol. Its IUPAC name is methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate
PubChem CID123193287
Molecular FormulaC13H18O2S3Si
Molecular Weight330.57 g/mol
Exact Mass330.02
IUPAC Namemethyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate
SMILESCOC(=O)C(SC(=S)SCCC[SiH3])c1ccccc1
InChIInChI=1S/C13H18O2S3Si/c1-15-12(14)11(10-6-3-2-4-7-10)18-13(16)17-8-5-9-19/h2-4,6-7,11H,5,8-9H2,1,19H3
InChIKeyQWQPULPDRNRJIO-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
CID 59378638
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide
CID 134875659
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
CID 63857542
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate?
The IUPAC name of methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate (CID 123193287) is methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate.
What is the SMILES notation for methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate?
The canonical SMILES for methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate is COC(=O)C(SC(=S)SCCC[SiH3])c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate?
The InChIKey is QWQPULPDRNRJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S3Si/c1-15-12(14)11(10-6-3-2-4-7-10)18-13(16)17-8-5-9-19/h2-4,6-7,11H,5,8-9H2,1,19H3.
What are the key properties of methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate?
methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate has a molecular weight of 330.57 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate is sourced from PubChem (CID 123193287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).