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

C7H15NO5S — CID 58676253

IUPACtert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSOOO
InChIInChI=1S/C7H15NO5S/c1-7(2,3)11-6(9)8-4-5-14-13-12-10/h10H,4-5H2,1-3H3,(H,8,9)
InChIKeyIEAOAYYTYFWYNP-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.58
Rot. Bonds5

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

tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate (PubChem CID 58676253) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate
PubChem CID58676253
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Nametert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSOOO
InChIInChI=1S/C7H15NO5S/c1-7(2,3)11-6(9)8-4-5-14-13-12-10/h10H,4-5H2,1-3H3,(H,8,9)
InChIKeyIEAOAYYTYFWYNP-UHFFFAOYSA-N
XLogP1.58
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate
CID 86645530
CID 165117112
CID 165117112
tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate
CID 59656916
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
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tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-(trimethylsilylmethyl)carbamate
CID 45092007
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
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tert-butyl N-(acetamidomethyl)carbamate
CID 5325897
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
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3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
CID 130639379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate (CID 58676253) is tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCSOOO.
What is the InChIKey of tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate?
The InChIKey is IEAOAYYTYFWYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S/c1-7(2,3)11-6(9)8-4-5-14-13-12-10/h10H,4-5H2,1-3H3,(H,8,9).
What are the key properties of tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate?
tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate has a molecular weight of 225.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 58676253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).