S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

C18H21F6NO3S — CID 131735876

IUPACS-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H21F6NO3S/c1-9(25-15(27)28-16(3,4)5)14(29-10(2)26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-9,14H,1-5H3,(H,25,27)/t9-,14?/m0/s1
InChIKeyYKHSUKHGWFGSQT-CUVJYRNJSA-N
MW445.43 g/mol
LogP5.96
Rot. Bonds4

About S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (PubChem CID 131735876) has the molecular formula C18H21F6NO3S and a molecular weight of 445.43 g/mol. Its IUPAC name is S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
PubChem CID131735876
Molecular FormulaC18H21F6NO3S
Molecular Weight445.43 g/mol
Exact Mass445.11
IUPAC NameS-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H21F6NO3S/c1-9(25-15(27)28-16(3,4)5)14(29-10(2)26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-9,14H,1-5H3,(H,25,27)/t9-,14?/m0/s1
InChIKeyYKHSUKHGWFGSQT-CUVJYRNJSA-N
XLogP5.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 15747429
tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate
CID 21063212
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
CID 163243478
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
CID 130681792

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The IUPAC name of S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (CID 131735876) is S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The canonical SMILES for S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is CC(=O)SC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The InChIKey is YKHSUKHGWFGSQT-CUVJYRNJSA-N. The full InChI is InChI=1S/C18H21F6NO3S/c1-9(25-15(27)28-16(3,4)5)14(29-10(2)26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-9,14H,1-5H3,(H,25,27)/t9-,14?/m0/s1.
What are the key properties of S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate has a molecular weight of 445.43 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is sourced from PubChem (CID 131735876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).