ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane

C11H24NO2S+ — CID 142287671

IUPACethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane
SMILESCC.COC1COC/C=C(C)\C=C/[NH2+]1.S
InChIInChI=1S/C9H15NO2.C2H6.H2S/c1-8-3-5-10-9(11-2)7-12-6-4-8;1-2;/h3-5,9-10H,6-7H2,1-2H3;1-2H3;1H2/p+1/b5-3-,8-4-;;
InChIKeyKGQNHFZBUTZOML-PHOJJQCESA-O
MW234.38 g/mol
LogP1.15
Rot. Bonds1

About ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane

ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane (PubChem CID 142287671) has the molecular formula C11H24NO2S+ and a molecular weight of 234.38 g/mol. Its IUPAC name is ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane.

Molecular Properties

Compound Nameethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane
PubChem CID142287671
Molecular FormulaC11H24NO2S+
Molecular Weight234.38 g/mol
Exact Mass234.15
IUPAC Nameethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane
SMILESCC.COC1COC/C=C(C)\C=C/[NH2+]1.S
InChIInChI=1S/C9H15NO2.C2H6.H2S/c1-8-3-5-10-9(11-2)7-12-6-4-8;1-2;/h3-5,9-10H,6-7H2,1-2H3;1-2H3;1H2/p+1/b5-3-,8-4-;;
InChIKeyKGQNHFZBUTZOML-PHOJJQCESA-O
XLogP1.15
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane?
The IUPAC name of ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane (CID 142287671) is ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane.
What is the SMILES notation for ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane?
The canonical SMILES for ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane is CC.COC1COC/C=C(C)\C=C/[NH2+]1.S.
What is the InChIKey of ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane?
The InChIKey is KGQNHFZBUTZOML-PHOJJQCESA-O. The full InChI is InChI=1S/C9H15NO2.C2H6.H2S/c1-8-3-5-10-9(11-2)7-12-6-4-8;1-2;/h3-5,9-10H,6-7H2,1-2H3;1-2H3;1H2/p+1/b5-3-,8-4-;;.
What are the key properties of ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane?
ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane has a molecular weight of 234.38 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z,7Z)-3-methoxy-7-methyl-2,3,4,9-tetrahydro-1,4-oxazonin-4-ium;sulfane is sourced from PubChem (CID 142287671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).