5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione

C13H19N2O2S2+ — CID 6955328

IUPAC5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione
SMILESCOc1ccccc1OCC[NH+]1CSC(=S)N(C)C1
InChIInChI=1S/C13H18N2O2S2/c1-14-9-15(10-19-13(14)18)7-8-17-12-6-4-3-5-11(12)16-2/h3-6H,7-10H2,1-2H3/p+1
InChIKeyOEXXRKSNZNGLHY-UHFFFAOYSA-O
MW299.44 g/mol
LogP0.84
Rot. Bonds5

About 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione

5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione (PubChem CID 6955328) has the molecular formula C13H19N2O2S2+ and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione
PubChem CID6955328
Molecular FormulaC13H19N2O2S2+
Molecular Weight299.44 g/mol
Exact Mass299.09
IUPAC Name5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione
SMILESCOc1ccccc1OCC[NH+]1CSC(=S)N(C)C1
InChIInChI=1S/C13H18N2O2S2/c1-14-9-15(10-19-13(14)18)7-8-17-12-6-4-3-5-11(12)16-2/h3-6H,7-10H2,1-2H3/p+1
InChIKeyOEXXRKSNZNGLHY-UHFFFAOYSA-O
XLogP0.84
TPSA26.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyphenoxy)ethyl]-4-phenylpiperazin-1-ium
CID 4541365
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(3R,4S)-1-[2-(2-methoxyphenoxy)ethyl]-3,4-dimethylpiperidin-1-ium
CID 11921908
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
1-[2-(2-methoxyphenoxy)ethyl]pyrrole
CID 60650106
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
2-(2-methoxyphenoxy)ethyl-methylazanium
CID 7438015
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-one
CID 19794408
1-[2-(2-methoxyphenoxy)ethyl]-2,2,6,6-tetramethylpiperidine
CID 141005343
4-amino-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 168699576
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione?
The IUPAC name of 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione (CID 6955328) is 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione.
What is the SMILES notation for 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione?
The canonical SMILES for 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione is COc1ccccc1OCC[NH+]1CSC(=S)N(C)C1.
What is the InChIKey of 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione?
The InChIKey is OEXXRKSNZNGLHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O2S2/c1-14-9-15(10-19-13(14)18)7-8-17-12-6-4-3-5-11(12)16-2/h3-6H,7-10H2,1-2H3/p+1.
What are the key properties of 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione?
5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione has a molecular weight of 299.44 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3,5-thiadiazinan-5-ium-2-thione is sourced from PubChem (CID 6955328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).