O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate

C18H24F3NO3S2 — CID 138972824

IUPACO-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate
SMILESCC(C)(C)OC(=O)NCC(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C18H24F3NO3S2/c1-17(2,3)25-15(23)22-12-14(11-18(19,20)21)27-16(26)24-10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,22,23)
InChIKeyVJESUMQCOVDQEY-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.11
Rot. Bonds7

About O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate

O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate (PubChem CID 138972824) has the molecular formula C18H24F3NO3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate
PubChem CID138972824
Molecular FormulaC18H24F3NO3S2
Molecular Weight423.52 g/mol
Exact Mass423.11
IUPAC NameO-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate
SMILESCC(C)(C)OC(=O)NCC(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C18H24F3NO3S2/c1-17(2,3)25-15(23)22-12-14(11-18(19,20)21)27-16(26)24-10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,22,23)
InChIKeyVJESUMQCOVDQEY-UHFFFAOYSA-N
XLogP5.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate with MolForge

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Related Compounds

2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 135032189
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate
CID 165493506
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-(5-phenylpentoxy)carbamate
CID 11536449
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
CID 71219268

Frequently Asked Questions

What is the IUPAC name of O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate (CID 138972824) is O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate is CC(C)(C)OC(=O)NCC(CC(F)(F)F)SC(=S)OCCc1ccccc1.
What is the InChIKey of O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate?
The InChIKey is VJESUMQCOVDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3S2/c1-17(2,3)25-15(23)22-12-14(11-18(19,20)21)27-16(26)24-10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,22,23).
What are the key properties of O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate?
O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate has a molecular weight of 423.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 138972824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).