O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate

C15H21F3OS2Si — CID 101135321

IUPACO-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate
SMILESC[Si](C)(C)C(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C15H21F3OS2Si/c1-22(2,3)13(11-15(16,17)18)21-14(20)19-10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyMHKKHIKCVPSVAW-UHFFFAOYSA-N
MW366.55 g/mol
LogP5.46
Rot. Bonds6

About O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate

O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate (PubChem CID 101135321) has the molecular formula C15H21F3OS2Si and a molecular weight of 366.55 g/mol. Its IUPAC name is O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate
PubChem CID101135321
Molecular FormulaC15H21F3OS2Si
Molecular Weight366.55 g/mol
Exact Mass366.08
IUPAC NameO-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate
SMILESC[Si](C)(C)C(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C15H21F3OS2Si/c1-22(2,3)13(11-15(16,17)18)21-14(20)19-10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyMHKKHIKCVPSVAW-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.46
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) (3,3,3-trifluoro-1-trimethylsilylpropyl)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-Phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926043
Trifluoromethanesulfonate;trimethyl-[(3-phenyl-1,4-oxathian-4-ium-4-yl)methyl]silane
CID 176443616
4-Phenyl-1,3-oxathiolane-2-thione
CID 10375443
O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate
CID 11749335
[4,4,4-Trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate
CID 101135323
Diethoxy-methyl-[3-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]phenyl]silane
CID 21428417
2-(Methoxymethyl)-4-phenyl-5-(trifluoromethyl)-2,3-dihydrothiophene
CID 71173811
O-ethyl 2,2-difluoro-2-phenylethanethioate
CID 141044891
O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate
CID 142173452

Frequently Asked Questions

What is the IUPAC name of O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate?
The IUPAC name of O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate (CID 101135321) is O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate.
What is the SMILES notation for O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate?
The canonical SMILES for O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate is C[Si](C)(C)C(CC(F)(F)F)SC(=S)OCCc1ccccc1.
What is the InChIKey of O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate?
The InChIKey is MHKKHIKCVPSVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3OS2Si/c1-22(2,3)13(11-15(16,17)18)21-14(20)19-10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate?
O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate has a molecular weight of 366.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate is sourced from PubChem (CID 101135321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).