1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium

C12H22S2+2 — CID 3087754

IUPAC1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
SMILESC[S+]1CC=C(C2CC[S+](C)CC2)CC1
InChIInChI=1S/C12H22S2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3,12H,4-10H2,1-2H3/q+2
InChIKeyZWGGNGGTVBODKO-UHFFFAOYSA-N
MW230.44 g/mol
LogP2.22
Rot. Bonds1

About 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium

1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium (PubChem CID 3087754) has the molecular formula C12H22S2+2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium.

Molecular Properties

Compound Name1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
PubChem CID3087754
Molecular FormulaC12H22S2+2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
SMILESC[S+]1CC=C(C2CC[S+](C)CC2)CC1
InChIInChI=1S/C12H22S2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3,12H,4-10H2,1-2H3/q+2
InChIKeyZWGGNGGTVBODKO-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium?
The IUPAC name of 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium (CID 3087754) is 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium.
What is the SMILES notation for 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium?
The canonical SMILES for 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium is C[S+]1CC=C(C2CC[S+](C)CC2)CC1.
What is the InChIKey of 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium?
The InChIKey is ZWGGNGGTVBODKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3,12H,4-10H2,1-2H3/q+2.
What are the key properties of 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium?
1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium has a molecular weight of 230.44 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium is sourced from PubChem (CID 3087754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).