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

C14H28O6S4 — CID 3087753

IUPACmethanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].C[S+]1CC=C(C2CC[S+](C)CC2)CC1
InChIInChI=1S/C12H22S2.2CH4O3S/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-5(2,3)4/h3,12H,4-10H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyBRKHQDDLFCKFFZ-UHFFFAOYSA-L
MW420.64 g/mol
LogP0.55
Rot. Bonds1

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

methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium (PubChem CID 3087753) has the molecular formula C14H28O6S4 and a molecular weight of 420.64 g/mol. Its IUPAC name is methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium.

Molecular Properties

Compound Namemethanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
PubChem CID3087753
Molecular FormulaC14H28O6S4
Molecular Weight420.64 g/mol
Exact Mass420.08
IUPAC Namemethanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].C[S+]1CC=C(C2CC[S+](C)CC2)CC1
InChIInChI=1S/C12H22S2.2CH4O3S/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-5(2,3)4/h3,12H,4-10H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyBRKHQDDLFCKFFZ-UHFFFAOYSA-L
XLogP0.55
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium?
The IUPAC name of methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium (CID 3087753) is methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium.
What is the SMILES notation for methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium?
The canonical SMILES for methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium is CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[S+]1CC=C(C2CC[S+](C)CC2)CC1.
What is the InChIKey of methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium?
The InChIKey is BRKHQDDLFCKFFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22S2.2CH4O3S/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-5(2,3)4/h3,12H,4-10H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2.
What are the key properties of methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium?
methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium has a molecular weight of 420.64 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium is sourced from PubChem (CID 3087753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).