S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate

C16H26O2SSi — CID 173416676

IUPACS-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate
SMILESCC(C)(C)C(C)(C)C(C)(O[SiH3])C(=O)Sc1ccccc1
InChIInChI=1S/C16H26O2SSi/c1-14(2,3)15(4,5)16(6,18-20)13(17)19-12-10-8-7-9-11-12/h7-11H,1-6,20H3
InChIKeyCQLXNZBJTXJDOO-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.43
Rot. Bonds4

About S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate

S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate (PubChem CID 173416676) has the molecular formula C16H26O2SSi and a molecular weight of 310.53 g/mol. Its IUPAC name is S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate.

Molecular Properties

Compound NameS-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate
PubChem CID173416676
Molecular FormulaC16H26O2SSi
Molecular Weight310.53 g/mol
Exact Mass310.14
IUPAC NameS-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate
SMILESCC(C)(C)C(C)(C)C(C)(O[SiH3])C(=O)Sc1ccccc1
InChIInChI=1S/C16H26O2SSi/c1-14(2,3)15(4,5)16(6,18-20)13(17)19-12-10-8-7-9-11-12/h7-11H,1-6,20H3
InChIKeyCQLXNZBJTXJDOO-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate
CID 173365849
S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate
CID 10634753
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate
CID 13085115
methyl phenylsulfanylformate
CID 10241190
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate
CID 14224800
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate
CID 139121623
phenyl 2-oxopropanimidothioate
CID 91715489
(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
CID 2267014
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate?
The IUPAC name of S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate (CID 173416676) is S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate.
What is the SMILES notation for S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate?
The canonical SMILES for S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate is CC(C)(C)C(C)(C)C(C)(O[SiH3])C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate?
The InChIKey is CQLXNZBJTXJDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2SSi/c1-14(2,3)15(4,5)16(6,18-20)13(17)19-12-10-8-7-9-11-12/h7-11H,1-6,20H3.
What are the key properties of S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate?
S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate has a molecular weight of 310.53 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate is sourced from PubChem (CID 173416676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).