tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate

C13H19NO2S2 — CID 118908988

IUPACtert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSSc1ccccc1
InChIInChI=1S/C13H19NO2S2/c1-13(2,3)16-12(15)14-9-10-17-18-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,14,15)
InChIKeyAQHHMUHASSOQSD-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate

tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate (PubChem CID 118908988) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
PubChem CID118908988
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Nametert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSSc1ccccc1
InChIInChI=1S/C13H19NO2S2/c1-13(2,3)16-12(15)14-9-10-17-18-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,14,15)
InChIKeyAQHHMUHASSOQSD-UHFFFAOYSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[(Z)-2-phenylsulfanylbut-2-enyl]carbamate
CID 10660338
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate (CID 118908988) is tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCSSc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate?
The InChIKey is AQHHMUHASSOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-13(2,3)16-12(15)14-9-10-17-18-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate?
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate has a molecular weight of 285.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 118908988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).