trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium

C7H15N2O3S+ — CID 87774578

IUPACtrimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium
SMILESC[N+](C)(C)CC(CC(=O)S)ON=O
InChIInChI=1S/C7H14N2O3S/c1-9(2,3)5-6(12-8-11)4-7(10)13/h6H,4-5H2,1-3H3/p+1
InChIKeyKEACIJMQQCJYPI-UHFFFAOYSA-O
MW207.28 g/mol
LogP0.61
Rot. Bonds6

About trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium

trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium (PubChem CID 87774578) has the molecular formula C7H15N2O3S+ and a molecular weight of 207.28 g/mol. Its IUPAC name is trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium.

Molecular Properties

Compound Nametrimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium
PubChem CID87774578
Molecular FormulaC7H15N2O3S+
Molecular Weight207.28 g/mol
Exact Mass207.08
IUPAC Nametrimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium
SMILESC[N+](C)(C)CC(CC(=O)S)ON=O
InChIInChI=1S/C7H14N2O3S/c1-9(2,3)5-6(12-8-11)4-7(10)13/h6H,4-5H2,1-3H3/p+1
InChIKeyKEACIJMQQCJYPI-UHFFFAOYSA-O
XLogP0.61
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium?
The IUPAC name of trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium (CID 87774578) is trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium.
What is the SMILES notation for trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium?
The canonical SMILES for trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium is C[N+](C)(C)CC(CC(=O)S)ON=O.
What is the InChIKey of trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium?
The InChIKey is KEACIJMQQCJYPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14N2O3S/c1-9(2,3)5-6(12-8-11)4-7(10)13/h6H,4-5H2,1-3H3/p+1.
What are the key properties of trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium?
trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium has a molecular weight of 207.28 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-nitrosooxy-4-oxo-4-sulfanylbutyl)azanium is sourced from PubChem (CID 87774578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).