methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate

C13H24O3S2Si — CID 122367505

IUPACmethyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate
SMILESCCOC(=S)SC(C/C=C\C(=O)OC)C[Si](C)(C)C
InChIInChI=1S/C13H24O3S2Si/c1-6-16-13(17)18-11(10-19(3,4)5)8-7-9-12(14)15-2/h7,9,11H,6,8,10H2,1-5H3/b9-7-
InChIKeyKQDSQBIXFBLGMY-CLFYSBASSA-N
MW320.55 g/mol
LogP3.87
Rot. Bonds7

About methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate

methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate (PubChem CID 122367505) has the molecular formula C13H24O3S2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate
PubChem CID122367505
Molecular FormulaC13H24O3S2Si
Molecular Weight320.55 g/mol
Exact Mass320.09
IUPAC Namemethyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate
SMILESCCOC(=S)SC(C/C=C\C(=O)OC)C[Si](C)(C)C
InChIInChI=1S/C13H24O3S2Si/c1-6-16-13(17)18-11(10-19(3,4)5)8-7-9-12(14)15-2/h7,9,11H,6,8,10H2,1-5H3/b9-7-
InChIKeyKQDSQBIXFBLGMY-CLFYSBASSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate?
The IUPAC name of methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate (CID 122367505) is methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate.
What is the SMILES notation for methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate?
The canonical SMILES for methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate is CCOC(=S)SC(C/C=C\C(=O)OC)C[Si](C)(C)C.
What is the InChIKey of methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate?
The InChIKey is KQDSQBIXFBLGMY-CLFYSBASSA-N. The full InChI is InChI=1S/C13H24O3S2Si/c1-6-16-13(17)18-11(10-19(3,4)5)8-7-9-12(14)15-2/h7,9,11H,6,8,10H2,1-5H3/b9-7-.
What are the key properties of methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate?
methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate has a molecular weight of 320.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-ethoxycarbothioylsulfanyl-6-trimethylsilylhex-2-enoate is sourced from PubChem (CID 122367505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).