methyl N,N-bis(prop-2-ynyl)sulfamate

C7H9NO3S — CID 89191923

IUPACmethyl N,N-bis(prop-2-ynyl)sulfamate
SMILESC#CCN(CC#C)S(=O)(=O)OC
InChIInChI=1S/C7H9NO3S/c1-4-6-8(7-5-2)12(9,10)11-3/h1-2H,6-7H2,3H3
InChIKeyLQHUHEQLQMWOFU-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.55
Rot. Bonds4

About methyl N,N-bis(prop-2-ynyl)sulfamate

methyl N,N-bis(prop-2-ynyl)sulfamate (PubChem CID 89191923) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is methyl N,N-bis(prop-2-ynyl)sulfamate.

Molecular Properties

Compound Namemethyl N,N-bis(prop-2-ynyl)sulfamate
PubChem CID89191923
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Namemethyl N,N-bis(prop-2-ynyl)sulfamate
SMILESC#CCN(CC#C)S(=O)(=O)OC
InChIInChI=1S/C7H9NO3S/c1-4-6-8(7-5-2)12(9,10)11-3/h1-2H,6-7H2,3H3
InChIKeyLQHUHEQLQMWOFU-UHFFFAOYSA-N
XLogP-0.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl N,N-bis(prop-2-ynyl)sulfamate?
The IUPAC name of methyl N,N-bis(prop-2-ynyl)sulfamate (CID 89191923) is methyl N,N-bis(prop-2-ynyl)sulfamate.
What is the SMILES notation for methyl N,N-bis(prop-2-ynyl)sulfamate?
The canonical SMILES for methyl N,N-bis(prop-2-ynyl)sulfamate is C#CCN(CC#C)S(=O)(=O)OC.
What is the InChIKey of methyl N,N-bis(prop-2-ynyl)sulfamate?
The InChIKey is LQHUHEQLQMWOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-4-6-8(7-5-2)12(9,10)11-3/h1-2H,6-7H2,3H3.
What are the key properties of methyl N,N-bis(prop-2-ynyl)sulfamate?
methyl N,N-bis(prop-2-ynyl)sulfamate has a molecular weight of 187.22 g/mol, XLogP of -0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis(prop-2-ynyl)sulfamate is sourced from PubChem (CID 89191923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).