2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione

C19H30O3S — CID 20686428

IUPAC2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCC1=CC(=O)C(S(C)=O)=CC1=O
InChIInChI=1S/C19H30O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-18(21)19(23(2)22)15-17(16)20/h14-15H,3-13H2,1-2H3
InChIKeyPBRHAJSRLYXRHT-UHFFFAOYSA-N
MW338.51 g/mol
LogP4.64
Rot. Bonds12

About 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione

2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione (PubChem CID 20686428) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione
PubChem CID20686428
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Name2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCC1=CC(=O)C(S(C)=O)=CC1=O
InChIInChI=1S/C19H30O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-18(21)19(23(2)22)15-17(16)20/h14-15H,3-13H2,1-2H3
InChIKeyPBRHAJSRLYXRHT-UHFFFAOYSA-N
XLogP4.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione (CID 20686428) is 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCC1=CC(=O)C(S(C)=O)=CC1=O.
What is the InChIKey of 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PBRHAJSRLYXRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-18(21)19(23(2)22)15-17(16)20/h14-15H,3-13H2,1-2H3.
What are the key properties of 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione?
2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 338.51 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20686428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).