O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate

C18H27FO2S2Si — CID 73058137

IUPACO-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate
SMILESCCC(C)OC(=S)SC(CCC(=O)c1ccc(F)cc1)[Si](C)(C)C
InChIInChI=1S/C18H27FO2S2Si/c1-6-13(2)21-18(22)23-17(24(3,4)5)12-11-16(20)14-7-9-15(19)10-8-14/h7-10,13,17H,6,11-12H2,1-5H3
InChIKeyWUFQEMIVHPHOEY-UHFFFAOYSA-N
MW386.63 g/mol
LogP5.87
Rot. Bonds8

About O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate

O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate (PubChem CID 73058137) has the molecular formula C18H27FO2S2Si and a molecular weight of 386.63 g/mol. Its IUPAC name is O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate
PubChem CID73058137
Molecular FormulaC18H27FO2S2Si
Molecular Weight386.63 g/mol
Exact Mass386.12
IUPAC NameO-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate
SMILESCCC(C)OC(=S)SC(CCC(=O)c1ccc(F)cc1)[Si](C)(C)C
InChIInChI=1S/C18H27FO2S2Si/c1-6-13(2)21-18(22)23-17(24(3,4)5)12-11-16(20)14-7-9-15(19)10-8-14/h7-10,13,17H,6,11-12H2,1-5H3
InChIKeyWUFQEMIVHPHOEY-UHFFFAOYSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.63
LogP ≤ 55.87
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'}

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Frequently Asked Questions

What is the IUPAC name of O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate?
The IUPAC name of O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate (CID 73058137) is O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate.
What is the SMILES notation for O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate?
The canonical SMILES for O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate is CCC(C)OC(=S)SC(CCC(=O)c1ccc(F)cc1)[Si](C)(C)C.
What is the InChIKey of O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate?
The InChIKey is WUFQEMIVHPHOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2S2Si/c1-6-13(2)21-18(22)23-17(24(3,4)5)12-11-16(20)14-7-9-15(19)10-8-14/h7-10,13,17H,6,11-12H2,1-5H3.
What are the key properties of O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate?
O-butan-2-yl [4-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate has a molecular weight of 386.63 g/mol, XLogP of 5.87, 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-(4-fluorophenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate is sourced from PubChem (CID 73058137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).