lithium N-ethyl-N-prop-2-ynylsulfamate

C5H8LiNO3S — CID 156663458

IUPAClithium N-ethyl-N-prop-2-ynylsulfamate
SMILESC#CCN(CC)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C5H9NO3S.Li/c1-3-5-6(4-2)10(7,8)9;/h1H,4-5H2,2H3,(H,7,8,9);/q;+1/p-1
InChIKeyDSSKNKAQCVXJPN-UHFFFAOYSA-M
MW169.13 g/mol
LogP-3.59
Rot. Bonds3

About lithium N-ethyl-N-prop-2-ynylsulfamate

lithium N-ethyl-N-prop-2-ynylsulfamate (PubChem CID 156663458) has the molecular formula C5H8LiNO3S and a molecular weight of 169.13 g/mol. Its IUPAC name is lithium N-ethyl-N-prop-2-ynylsulfamate.

Molecular Properties

Compound Namelithium N-ethyl-N-prop-2-ynylsulfamate
PubChem CID156663458
Molecular FormulaC5H8LiNO3S
Molecular Weight169.13 g/mol
Exact Mass169.04
IUPAC Namelithium N-ethyl-N-prop-2-ynylsulfamate
SMILESC#CCN(CC)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C5H9NO3S.Li/c1-3-5-6(4-2)10(7,8)9;/h1H,4-5H2,2H3,(H,7,8,9);/q;+1/p-1
InChIKeyDSSKNKAQCVXJPN-UHFFFAOYSA-M
XLogP-3.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 5-3.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium N-ethyl-N-prop-2-ynylsulfamate?
The IUPAC name of lithium N-ethyl-N-prop-2-ynylsulfamate (CID 156663458) is lithium N-ethyl-N-prop-2-ynylsulfamate.
What is the SMILES notation for lithium N-ethyl-N-prop-2-ynylsulfamate?
The canonical SMILES for lithium N-ethyl-N-prop-2-ynylsulfamate is C#CCN(CC)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium N-ethyl-N-prop-2-ynylsulfamate?
The InChIKey is DSSKNKAQCVXJPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO3S.Li/c1-3-5-6(4-2)10(7,8)9;/h1H,4-5H2,2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of lithium N-ethyl-N-prop-2-ynylsulfamate?
lithium N-ethyl-N-prop-2-ynylsulfamate has a molecular weight of 169.13 g/mol, XLogP of -3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-ethyl-N-prop-2-ynylsulfamate is sourced from PubChem (CID 156663458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).