dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate

C16H26O4S2 — CID 3062278

IUPACdimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate
SMILESC[S+](C)CCC1CCCCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H19OS.C7H8O3S/c1-11(2)8-6-9-5-3-4-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h9H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXUHPNWSNXGFAOK-UHFFFAOYSA-M
MW346.51 g/mol
LogP2.72
Rot. Bonds4

About dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate

dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate (PubChem CID 3062278) has the molecular formula C16H26O4S2 and a molecular weight of 346.51 g/mol. Its IUPAC name is dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate
PubChem CID3062278
Molecular FormulaC16H26O4S2
Molecular Weight346.51 g/mol
Exact Mass346.13
IUPAC Namedimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate
SMILESC[S+](C)CCC1CCCCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H19OS.C7H8O3S/c1-11(2)8-6-9-5-3-4-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h9H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXUHPNWSNXGFAOK-UHFFFAOYSA-M
XLogP2.72
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate?
The IUPAC name of dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate (CID 3062278) is dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate is C[S+](C)CCC1CCCCO1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate?
The InChIKey is XUHPNWSNXGFAOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19OS.C7H8O3S/c1-11(2)8-6-9-5-3-4-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h9H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate?
dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate has a molecular weight of 346.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(oxan-2-yl)ethyl]sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 3062278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).