O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate

C15H30O2S2Si — CID 10382265

IUPACO-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate
SMILESCSC(=S)OC/C(C)=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O2S2Si/c1-12(10-16-14(18)19-6)9-13(2)11-17-20(7,8)15(3,4)5/h9,13H,10-11H2,1-8H3/b12-9+/t13-/m1/s1
InChIKeyKGJDRUARXJNDEM-CNELAYHGSA-N
MW334.62 g/mol
LogP5.26
Rot. Bonds6

About O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate

O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate (PubChem CID 10382265) has the molecular formula C15H30O2S2Si and a molecular weight of 334.62 g/mol. Its IUPAC name is O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate
PubChem CID10382265
Molecular FormulaC15H30O2S2Si
Molecular Weight334.62 g/mol
Exact Mass334.15
IUPAC NameO-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate
SMILESCSC(=S)OC/C(C)=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O2S2Si/c1-12(10-16-14(18)19-6)9-13(2)11-17-20(7,8)15(3,4)5/h9,13H,10-11H2,1-8H3/b12-9+/t13-/m1/s1
InChIKeyKGJDRUARXJNDEM-CNELAYHGSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4E,6E,8R)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylnona-4,6-dien-1-ol
CID 11738487
methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate
CID 10525186
tert-butyl-dimethyl-[(E,2S)-2-methyl-4-phenylpent-3-enoxy]silane
CID 134979892
tert-butyl-dimethyl-[(E)-2-methylpent-3-enoxy]silane
CID 121002381
tert-butyl-[(E,2R)-2,4-dimethylhex-4-enoxy]-dimethylsilane
CID 10060311
2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate
CID 134982372
tert-butyl-[(E)-4-iodo-2-methylbut-3-enoxy]-dimethylsilane
CID 101405389
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
(E,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-N-trimethylsilylpropan-1-imine
CID 11108529
S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate
CID 88910598
ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate
CID 24755951
(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol
CID 101339681

Frequently Asked Questions

What is the IUPAC name of O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate (CID 10382265) is O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate is CSC(=S)OC/C(C)=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate?
The InChIKey is KGJDRUARXJNDEM-CNELAYHGSA-N. The full InChI is InChI=1S/C15H30O2S2Si/c1-12(10-16-14(18)19-6)9-13(2)11-17-20(7,8)15(3,4)5/h9,13H,10-11H2,1-8H3/b12-9+/t13-/m1/s1.
What are the key properties of O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate?
O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate has a molecular weight of 334.62 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-2-enyl] methylsulfanylmethanethioate is sourced from PubChem (CID 10382265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).