butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate

C17H28O4S2 — CID 3062270

IUPACbutyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
SMILESCCCC[S+](C)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H21OS.C7H8O3S/c1-3-4-8-12(2)9-10-6-5-7-11-10;1-6-2-4-7(5-3-6)11(8,9)10/h10H,3-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYIUWMQBGNZUMGX-UHFFFAOYSA-M
MW360.54 g/mol
LogP3.11
Rot. Bonds6

About butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate

butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate (PubChem CID 3062270) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebutyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
PubChem CID3062270
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Namebutyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
SMILESCCCC[S+](C)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H21OS.C7H8O3S/c1-3-4-8-12(2)9-10-6-5-7-11-10;1-6-2-4-7(5-3-6)11(8,9)10/h10H,3-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYIUWMQBGNZUMGX-UHFFFAOYSA-M
XLogP3.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.11
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 butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate (CID 3062270) is butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate is CCCC[S+](C)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is YIUWMQBGNZUMGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21OS.C7H8O3S/c1-3-4-8-12(2)9-10-6-5-7-11-10;1-6-2-4-7(5-3-6)11(8,9)10/h10H,3-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 360.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 3062270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).