tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate

C28H31NO2S — CID 139702121

IUPACtert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate
SMILESC/C(=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H31NO2S/c1-22(20-29-26(30)31-27(2,3)4)21-32-28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21H,20H2,1-4H3,(H,29,30)/b22-21-
InChIKeyWPBHDSCFMVSPQG-DQRAZIAOSA-N
MW445.63 g/mol
LogP7.14
Rot. Bonds7

About tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate

tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate (PubChem CID 139702121) has the molecular formula C28H31NO2S and a molecular weight of 445.63 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate
PubChem CID139702121
Molecular FormulaC28H31NO2S
Molecular Weight445.63 g/mol
Exact Mass445.21
IUPAC Nametert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate
SMILESC/C(=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H31NO2S/c1-22(20-29-26(30)31-27(2,3)4)21-32-28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21H,20H2,1-4H3,(H,29,30)/b22-21-
InChIKeyWPBHDSCFMVSPQG-DQRAZIAOSA-N
XLogP7.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(Z)-2-phenylsulfanylbut-2-enyl]carbamate
CID 10660338
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
CID 10981687
tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
CID 67752238
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
CID 131713324
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate (CID 139702121) is tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate is C/C(=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate?
The InChIKey is WPBHDSCFMVSPQG-DQRAZIAOSA-N. The full InChI is InChI=1S/C28H31NO2S/c1-22(20-29-26(30)31-27(2,3)4)21-32-28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21H,20H2,1-4H3,(H,29,30)/b22-21-.
What are the key properties of tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate?
tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate has a molecular weight of 445.63 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate is sourced from PubChem (CID 139702121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).