tert-butyl (2-amino-2-oxoethyl)sulfanylformate

C7H13NO3S — CID 174594780

IUPACtert-butyl (2-amino-2-oxoethyl)sulfanylformate
SMILESCC(C)(C)OC(=O)SCC(N)=O
InChIInChI=1S/C7H13NO3S/c1-7(2,3)11-6(10)12-4-5(8)9/h4H2,1-3H3,(H2,8,9)
InChIKeyJRVYGWXXPALOMC-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.14
Rot. Bonds2

About tert-butyl (2-amino-2-oxoethyl)sulfanylformate

tert-butyl (2-amino-2-oxoethyl)sulfanylformate (PubChem CID 174594780) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is tert-butyl (2-amino-2-oxoethyl)sulfanylformate.

Molecular Properties

Compound Nametert-butyl (2-amino-2-oxoethyl)sulfanylformate
PubChem CID174594780
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Nametert-butyl (2-amino-2-oxoethyl)sulfanylformate
SMILESCC(C)(C)OC(=O)SCC(N)=O
InChIInChI=1S/C7H13NO3S/c1-7(2,3)11-6(10)12-4-5(8)9/h4H2,1-3H3,(H2,8,9)
InChIKeyJRVYGWXXPALOMC-UHFFFAOYSA-N
XLogP1.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [(2-methylpropan-2-yl)oxycarbonyldisulfanyl]formate
CID 151723070
S-(2-amino-2-oxoethyl) ethanethioate
CID 5108277
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl 2-butanoylsulfanylacetate
CID 545929
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl carbamate;molecular nitrogen
CID 176888665
tert-butyl hydrogen carbonate;2-methylpropan-2-amine
CID 173023605
azane;tert-butyl acetate;guanidine
CID 174950483
tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane
CID 177324912

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-amino-2-oxoethyl)sulfanylformate?
The IUPAC name of tert-butyl (2-amino-2-oxoethyl)sulfanylformate (CID 174594780) is tert-butyl (2-amino-2-oxoethyl)sulfanylformate.
What is the SMILES notation for tert-butyl (2-amino-2-oxoethyl)sulfanylformate?
The canonical SMILES for tert-butyl (2-amino-2-oxoethyl)sulfanylformate is CC(C)(C)OC(=O)SCC(N)=O.
What is the InChIKey of tert-butyl (2-amino-2-oxoethyl)sulfanylformate?
The InChIKey is JRVYGWXXPALOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-7(2,3)11-6(10)12-4-5(8)9/h4H2,1-3H3,(H2,8,9).
What are the key properties of tert-butyl (2-amino-2-oxoethyl)sulfanylformate?
tert-butyl (2-amino-2-oxoethyl)sulfanylformate has a molecular weight of 191.25 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-amino-2-oxoethyl)sulfanylformate is sourced from PubChem (CID 174594780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).