O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate

C18H28O2S2Si — CID 102230647

IUPACO-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate
SMILESCCC(C)OC(=S)SC(CCC(=O)c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C18H28O2S2Si/c1-6-14(2)20-18(21)22-17(23(3,4)5)13-12-16(19)15-10-8-7-9-11-15/h7-11,14,17H,6,12-13H2,1-5H3
InChIKeyYGGKIRSOBISPMS-UHFFFAOYSA-N
MW368.64 g/mol
LogP5.73
Rot. Bonds8

About O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate

O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate (PubChem CID 102230647) has the molecular formula C18H28O2S2Si and a molecular weight of 368.64 g/mol. Its IUPAC name is O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate
PubChem CID102230647
Molecular FormulaC18H28O2S2Si
Molecular Weight368.64 g/mol
Exact Mass368.13
IUPAC NameO-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate
SMILESCCC(C)OC(=S)SC(CCC(=O)c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C18H28O2S2Si/c1-6-14(2)20-18(21)22-17(23(3,4)5)13-12-16(19)15-10-8-7-9-11-15/h7-11,14,17H,6,12-13H2,1-5H3
InChIKeyYGGKIRSOBISPMS-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate?
The IUPAC name of O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate (CID 102230647) is O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate.
What is the SMILES notation for O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate?
The canonical SMILES for O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate is CCC(C)OC(=S)SC(CCC(=O)c1ccccc1)[Si](C)(C)C.
What is the InChIKey of O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate?
The InChIKey is YGGKIRSOBISPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S2Si/c1-6-14(2)20-18(21)22-17(23(3,4)5)13-12-16(19)15-10-8-7-9-11-15/h7-11,14,17H,6,12-13H2,1-5H3.
What are the key properties of O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate?
O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate has a molecular weight of 368.64 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-butan-2-yl (4-oxo-4-phenyl-1-trimethylsilylbutyl)sulfanylmethanethioate is sourced from PubChem (CID 102230647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).