lithium N-propan-2-yl-N-prop-2-ynylsulfamate

C6H10LiNO3S — CID 156663464

IUPAClithium N-propan-2-yl-N-prop-2-ynylsulfamate
SMILESC#CCN(C(C)C)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H11NO3S.Li/c1-4-5-7(6(2)3)11(8,9)10;/h1,6H,5H2,2-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyDUNFSULQYKKLND-UHFFFAOYSA-M
MW183.16 g/mol
LogP-3.21
Rot. Bonds3

About lithium N-propan-2-yl-N-prop-2-ynylsulfamate

lithium N-propan-2-yl-N-prop-2-ynylsulfamate (PubChem CID 156663464) has the molecular formula C6H10LiNO3S and a molecular weight of 183.16 g/mol. Its IUPAC name is lithium N-propan-2-yl-N-prop-2-ynylsulfamate.

Molecular Properties

Compound Namelithium N-propan-2-yl-N-prop-2-ynylsulfamate
PubChem CID156663464
Molecular FormulaC6H10LiNO3S
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Namelithium N-propan-2-yl-N-prop-2-ynylsulfamate
SMILESC#CCN(C(C)C)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H11NO3S.Li/c1-4-5-7(6(2)3)11(8,9)10;/h1,6H,5H2,2-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyDUNFSULQYKKLND-UHFFFAOYSA-M
XLogP-3.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-3.21
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-propan-2-yl-N-prop-2-ynylsulfamate?
The IUPAC name of lithium N-propan-2-yl-N-prop-2-ynylsulfamate (CID 156663464) is lithium N-propan-2-yl-N-prop-2-ynylsulfamate.
What is the SMILES notation for lithium N-propan-2-yl-N-prop-2-ynylsulfamate?
The canonical SMILES for lithium N-propan-2-yl-N-prop-2-ynylsulfamate is C#CCN(C(C)C)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium N-propan-2-yl-N-prop-2-ynylsulfamate?
The InChIKey is DUNFSULQYKKLND-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO3S.Li/c1-4-5-7(6(2)3)11(8,9)10;/h1,6H,5H2,2-3H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of lithium N-propan-2-yl-N-prop-2-ynylsulfamate?
lithium N-propan-2-yl-N-prop-2-ynylsulfamate has a molecular weight of 183.16 g/mol, XLogP of -3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-propan-2-yl-N-prop-2-ynylsulfamate is sourced from PubChem (CID 156663464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).