2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid

C15H22O3S2 — CID 6713736

IUPAC2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid
SMILESC=C(C)C(SC)C(=C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H14S.C7H8O3S/c1-6(2)8(9-5)7(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h8H,1,3H2,2,4-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyRWPMHTRIVCCZHZ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.11
Rot. Bonds4

About 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid

2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid (PubChem CID 6713736) has the molecular formula C15H22O3S2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid
PubChem CID6713736
Molecular FormulaC15H22O3S2
Molecular Weight314.47 g/mol
Exact Mass314.10
IUPAC Name2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid
SMILESC=C(C)C(SC)C(=C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H14S.C7H8O3S/c1-6(2)8(9-5)7(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h8H,1,3H2,2,4-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyRWPMHTRIVCCZHZ-UHFFFAOYSA-N
XLogP4.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;tritert-butylphosphane
CID 173086040
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid?
The IUPAC name of 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid (CID 6713736) is 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid is C=C(C)C(SC)C(=C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid?
The InChIKey is RWPMHTRIVCCZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S.C7H8O3S/c1-6(2)8(9-5)7(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h8H,1,3H2,2,4-5H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid?
2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid has a molecular weight of 314.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid is sourced from PubChem (CID 6713736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).