4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid

C21H36O4S2 — CID 173216438

IUPAC4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid
SMILESCCCCC(S)(CCCC)C(=O)C(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H28OS.C7H8O3S/c1-6-8-10-14(16,11-9-7-2)12(15)13(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h16H,6-11H2,1-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyXAMXWNPKZBZMBP-UHFFFAOYSA-N
MW416.65 g/mol
LogP5.89
Rot. Bonds8

About 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid

4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid (PubChem CID 173216438) has the molecular formula C21H36O4S2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid
PubChem CID173216438
Molecular FormulaC21H36O4S2
Molecular Weight416.65 g/mol
Exact Mass416.21
IUPAC Name4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid
SMILESCCCCC(S)(CCCC)C(=O)C(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H28OS.C7H8O3S/c1-6-8-10-14(16,11-9-7-2)12(15)13(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h16H,6-11H2,1-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyXAMXWNPKZBZMBP-UHFFFAOYSA-N
XLogP5.89
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
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CID 71361989
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol
CID 137365057
CID 6330410
CID 6330410
CID 173074049
CID 173074049
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
CID 173307158
4-methylbenzenesulfonic acid;tritert-butylphosphane
CID 173086040

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid?
The IUPAC name of 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid (CID 173216438) is 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid is CCCCC(S)(CCCC)C(=O)C(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid?
The InChIKey is XAMXWNPKZBZMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS.C7H8O3S/c1-6-8-10-14(16,11-9-7-2)12(15)13(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h16H,6-11H2,1-5H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid?
4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid has a molecular weight of 416.65 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173216438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).