(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C20H34O5S2 — CID 18548050

IUPAC(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[S+](C)CC(=O)C1CCCCC1
InChIInChI=1S/C10H16O4S.C10H19OS/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-12(2)8-10(11)9-6-4-3-5-7-9/h7H,3-6H2,1-2H3,(H,12,13,14);9H,3-8H2,1-2H3/q;+1/p-1
InChIKeyMPAQYJPSUWPNPE-UHFFFAOYSA-M
MW418.62 g/mol
LogP2.94
Rot. Bonds5

About (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 18548050) has the molecular formula C20H34O5S2 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID18548050
Molecular FormulaC20H34O5S2
Molecular Weight418.62 g/mol
Exact Mass418.18
IUPAC Name(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[S+](C)CC(=O)C1CCCCC1
InChIInChI=1S/C10H16O4S.C10H19OS/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-12(2)8-10(11)9-6-4-3-5-7-9/h7H,3-6H2,1-2H3,(H,12,13,14);9H,3-8H2,1-2H3/q;+1/p-1
InChIKeyMPAQYJPSUWPNPE-UHFFFAOYSA-M
XLogP2.94
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 18548050) is (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[S+](C)CC(=O)C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is MPAQYJPSUWPNPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O4S.C10H19OS/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-12(2)8-10(11)9-6-4-3-5-7-9/h7H,3-6H2,1-2H3,(H,12,13,14);9H,3-8H2,1-2H3/q;+1/p-1.
What are the key properties of (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 418.62 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 18548050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).