N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane

C13H29NOS — CID 142537543

IUPACN-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane
SMILESC.CC(C)C.CCC(NS)C1CCC=CO1
InChIInChI=1S/C8H15NOS.C4H10.CH4/c1-2-7(9-11)8-5-3-4-6-10-8;1-4(2)3;/h4,6-9,11H,2-3,5H2,1H3;4H,1-3H3;1H4
InChIKeyJJSXJSVOQMYEER-UHFFFAOYSA-N
MW247.45 g/mol
LogP4.19
Rot. Bonds3

About N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane

N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane (PubChem CID 142537543) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane
PubChem CID142537543
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC NameN-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane
SMILESC.CC(C)C.CCC(NS)C1CCC=CO1
InChIInChI=1S/C8H15NOS.C4H10.CH4/c1-2-7(9-11)8-5-3-4-6-10-8;1-4(2)3;/h4,6-9,11H,2-3,5H2,1H3;4H,1-3H3;1H4
InChIKeyJJSXJSVOQMYEER-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane?
The IUPAC name of N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane (CID 142537543) is N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane?
The canonical SMILES for N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane is C.CC(C)C.CCC(NS)C1CCC=CO1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane?
The InChIKey is JJSXJSVOQMYEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS.C4H10.CH4/c1-2-7(9-11)8-5-3-4-6-10-8;1-4(2)3;/h4,6-9,11H,2-3,5H2,1H3;4H,1-3H3;1H4.
What are the key properties of N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane?
N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane has a molecular weight of 247.45 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-pyran-2-yl)propyl]thiohydroxylamine;methane;2-methylpropane is sourced from PubChem (CID 142537543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).