tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate

C32H34N2O2S2 — CID 54025988

IUPACtert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCc1ccncc1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34N2O2S2/c1-31(2,3)36-30(35)34-21-22-37-24-25-19-20-33-23-29(25)38-32(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-20,23H,21-22,24H2,1-3H3,(H,34,35)
InChIKeyLCFDPLSHAIRULO-UHFFFAOYSA-N
MW542.77 g/mol
LogP7.92
Rot. Bonds10

About tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate (PubChem CID 54025988) has the molecular formula C32H34N2O2S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate
PubChem CID54025988
Molecular FormulaC32H34N2O2S2
Molecular Weight542.77 g/mol
Exact Mass542.21
IUPAC Nametert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCc1ccncc1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34N2O2S2/c1-31(2,3)36-30(35)34-21-22-37-24-25-19-20-33-23-29(25)38-32(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-20,23H,21-22,24H2,1-3H3,(H,34,35)
InChIKeyLCFDPLSHAIRULO-UHFFFAOYSA-N
XLogP7.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
CID 58430351
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine
CID 22726828
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557447
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
CID 114518113
tert-butyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 59706147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate (CID 54025988) is tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSCc1ccncc1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate?
The InChIKey is LCFDPLSHAIRULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2S2/c1-31(2,3)36-30(35)34-21-22-37-24-25-19-20-33-23-29(25)38-32(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-20,23H,21-22,24H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate has a molecular weight of 542.77 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 54025988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).