O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate

C16H23F3OS2Si — CID 11749335

IUPACO-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate
SMILESC[Si](C)(C)CC(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C16H23F3OS2Si/c1-23(2,3)12-14(11-16(17,18)19)22-15(21)20-10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyRMGVMDVLGIRCRM-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.92
Rot. Bonds7

About O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate

O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate (PubChem CID 11749335) has the molecular formula C16H23F3OS2Si and a molecular weight of 380.57 g/mol. Its IUPAC name is O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate
PubChem CID11749335
Molecular FormulaC16H23F3OS2Si
Molecular Weight380.57 g/mol
Exact Mass380.09
IUPAC NameO-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate
SMILESC[Si](C)(C)CC(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C16H23F3OS2Si/c1-23(2,3)12-14(11-16(17,18)19)22-15(21)20-10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyRMGVMDVLGIRCRM-UHFFFAOYSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate with MolForge

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Related Compounds

O-(2-Phenylethyl) S-(trifluoromethyl) carbonodithioate
CID 11459805
m-Fluorobenzyl n-butylxanthate
CID 129829372
m-Fluorobenzyl isobutylxanthate
CID 129829373
[3-(4-Methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926042
[3-Phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926043
Trifluoromethanesulfonate;trimethyl-[[3-(4-methylphenyl)-1,4-oxathian-4-ium-4-yl]methyl]silane
CID 176443615
Trifluoromethanesulfonate;trimethyl-[(3-phenyl-1,4-oxathian-4-ium-4-yl)methyl]silane
CID 176443616
O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate
CID 101135321
[4,4,4-Trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate
CID 101135323
O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate
CID 142173452
Tert-butyl-(2,2-difluoro-2-phenylethoxy)-dimethylsilane
CID 175538495
O-(2-phenylethyl) 1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanylmethanethioate
CID 177757702

Frequently Asked Questions

What is the IUPAC name of O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate?
The IUPAC name of O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate (CID 11749335) is O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate.
What is the SMILES notation for O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate?
The canonical SMILES for O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate is C[Si](C)(C)CC(CC(F)(F)F)SC(=S)OCCc1ccccc1.
What is the InChIKey of O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate?
The InChIKey is RMGVMDVLGIRCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3OS2Si/c1-23(2,3)12-14(11-16(17,18)19)22-15(21)20-10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate?
O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate has a molecular weight of 380.57 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate is sourced from PubChem (CID 11749335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).