ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate

C17H27ClO3SSi — CID 138975548

IUPACethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(O[Si](C)(C)C(C)(C)C)C(Cl)Sc1ccccc1
InChIInChI=1S/C17H27ClO3SSi/c1-7-20-16(19)14(21-23(5,6)17(2,3)4)15(18)22-13-11-9-8-10-12-13/h8-12,14-15H,7H2,1-6H3
InChIKeyVKXDJSNRIRJUOR-UHFFFAOYSA-N
MW375.01 g/mol
LogP5.30
Rot. Bonds7

About ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate

ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate (PubChem CID 138975548) has the molecular formula C17H27ClO3SSi and a molecular weight of 375.01 g/mol. Its IUPAC name is ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate
PubChem CID138975548
Molecular FormulaC17H27ClO3SSi
Molecular Weight375.01 g/mol
Exact Mass374.11
IUPAC Nameethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(O[Si](C)(C)C(C)(C)C)C(Cl)Sc1ccccc1
InChIInChI=1S/C17H27ClO3SSi/c1-7-20-16(19)14(21-23(5,6)17(2,3)4)15(18)22-13-11-9-8-10-12-13/h8-12,14-15H,7H2,1-6H3
InChIKeyVKXDJSNRIRJUOR-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.01
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate 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

ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
CID 134937106
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
CID 70181169
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
CID 177463160
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
diethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylbutanedioate
CID 11782898
methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
CID 11674267
S-phenyl (2S)-2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 134886996
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134918633
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134927879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate?
The IUPAC name of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate (CID 138975548) is ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate is CCOC(=O)C(O[Si](C)(C)C(C)(C)C)C(Cl)Sc1ccccc1.
What is the InChIKey of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate?
The InChIKey is VKXDJSNRIRJUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO3SSi/c1-7-20-16(19)14(21-23(5,6)17(2,3)4)15(18)22-13-11-9-8-10-12-13/h8-12,14-15H,7H2,1-6H3.
What are the key properties of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate?
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate has a molecular weight of 375.01 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate is sourced from PubChem (CID 138975548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).