prop-2-enyl N-(1-hydroxyethyl)sulfamate

C5H11NO4S — CID 88712169

IUPACprop-2-enyl N-(1-hydroxyethyl)sulfamate
SMILESC=CCOS(=O)(=O)NC(C)O
InChIInChI=1S/C5H11NO4S/c1-3-4-10-11(8,9)6-5(2)7/h3,5-7H,1,4H2,2H3
InChIKeyGJVAOVIYPQWJLL-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.64
Rot. Bonds5

About prop-2-enyl N-(1-hydroxyethyl)sulfamate

prop-2-enyl N-(1-hydroxyethyl)sulfamate (PubChem CID 88712169) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is prop-2-enyl N-(1-hydroxyethyl)sulfamate.

Molecular Properties

Compound Nameprop-2-enyl N-(1-hydroxyethyl)sulfamate
PubChem CID88712169
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Nameprop-2-enyl N-(1-hydroxyethyl)sulfamate
SMILESC=CCOS(=O)(=O)NC(C)O
InChIInChI=1S/C5H11NO4S/c1-3-4-10-11(8,9)6-5(2)7/h3,5-7H,1,4H2,2H3
InChIKeyGJVAOVIYPQWJLL-UHFFFAOYSA-N
XLogP-0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(1-hydroxyethyl)sulfamate?
The IUPAC name of prop-2-enyl N-(1-hydroxyethyl)sulfamate (CID 88712169) is prop-2-enyl N-(1-hydroxyethyl)sulfamate.
What is the SMILES notation for prop-2-enyl N-(1-hydroxyethyl)sulfamate?
The canonical SMILES for prop-2-enyl N-(1-hydroxyethyl)sulfamate is C=CCOS(=O)(=O)NC(C)O.
What is the InChIKey of prop-2-enyl N-(1-hydroxyethyl)sulfamate?
The InChIKey is GJVAOVIYPQWJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-3-4-10-11(8,9)6-5(2)7/h3,5-7H,1,4H2,2H3.
What are the key properties of prop-2-enyl N-(1-hydroxyethyl)sulfamate?
prop-2-enyl N-(1-hydroxyethyl)sulfamate has a molecular weight of 181.21 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(1-hydroxyethyl)sulfamate is sourced from PubChem (CID 88712169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).