prop-2-ynyl N-methoxysulfonylcarbamate

C5H7NO5S — CID 170085483

IUPACprop-2-ynyl N-methoxysulfonylcarbamate
SMILESC#CCOC(=O)NS(=O)(=O)OC
InChIInChI=1S/C5H7NO5S/c1-3-4-11-5(7)6-12(8,9)10-2/h1H,4H2,2H3,(H,6,7)
InChIKeyDKJLXSIXIBCBQM-UHFFFAOYSA-N
MW193.18 g/mol
LogP-0.76
Rot. Bonds3

About prop-2-ynyl N-methoxysulfonylcarbamate

prop-2-ynyl N-methoxysulfonylcarbamate (PubChem CID 170085483) has the molecular formula C5H7NO5S and a molecular weight of 193.18 g/mol. Its IUPAC name is prop-2-ynyl N-methoxysulfonylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-methoxysulfonylcarbamate
PubChem CID170085483
Molecular FormulaC5H7NO5S
Molecular Weight193.18 g/mol
Exact Mass193.00
IUPAC Nameprop-2-ynyl N-methoxysulfonylcarbamate
SMILESC#CCOC(=O)NS(=O)(=O)OC
InChIInChI=1S/C5H7NO5S/c1-3-4-11-5(7)6-12(8,9)10-2/h1H,4H2,2H3,(H,6,7)
InChIKeyDKJLXSIXIBCBQM-UHFFFAOYSA-N
XLogP-0.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-methoxysulfonylcarbamate?
The IUPAC name of prop-2-ynyl N-methoxysulfonylcarbamate (CID 170085483) is prop-2-ynyl N-methoxysulfonylcarbamate.
What is the SMILES notation for prop-2-ynyl N-methoxysulfonylcarbamate?
The canonical SMILES for prop-2-ynyl N-methoxysulfonylcarbamate is C#CCOC(=O)NS(=O)(=O)OC.
What is the InChIKey of prop-2-ynyl N-methoxysulfonylcarbamate?
The InChIKey is DKJLXSIXIBCBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO5S/c1-3-4-11-5(7)6-12(8,9)10-2/h1H,4H2,2H3,(H,6,7).
What are the key properties of prop-2-ynyl N-methoxysulfonylcarbamate?
prop-2-ynyl N-methoxysulfonylcarbamate has a molecular weight of 193.18 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-methoxysulfonylcarbamate is sourced from PubChem (CID 170085483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).