propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate

C13H15F3O3S — CID 101239189

IUPACpropan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate
SMILESCC(C)OC(=O)OC(CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-9(2)18-12(17)19-11(13(14,15)16)8-20-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyYJEMAMHZFSOKDK-UHFFFAOYSA-N
MW308.32 g/mol
LogP4.27
Rot. Bonds5

About propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate

propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate (PubChem CID 101239189) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate.

Molecular Properties

Compound Namepropan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate
PubChem CID101239189
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Namepropan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate
SMILESCC(C)OC(=O)OC(CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-9(2)18-12(17)19-11(13(14,15)16)8-20-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyYJEMAMHZFSOKDK-UHFFFAOYSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
CID 23276005
4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide
CID 151213976
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol
CID 71334944
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
CID 10682258
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
2-methyl-N-[2-(methylamino)propyl]-3-phenylsulfanylpropanamide;hydrochloride
CID 120830198
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate?
The IUPAC name of propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate (CID 101239189) is propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate.
What is the SMILES notation for propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate?
The canonical SMILES for propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate is CC(C)OC(=O)OC(CSc1ccccc1)C(F)(F)F.
What is the InChIKey of propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate?
The InChIKey is YJEMAMHZFSOKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-9(2)18-12(17)19-11(13(14,15)16)8-20-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate?
propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate has a molecular weight of 308.32 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate is sourced from PubChem (CID 101239189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).