3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione

C19H16O3S2 — CID 11013727

IUPAC3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione
SMILESCc1ccc(C2(c3ccc(C)cc3)SSC3C(=O)OC(=O)C32)cc1
InChIInChI=1S/C19H16O3S2/c1-11-3-7-13(8-4-11)19(14-9-5-12(2)6-10-14)15-16(23-24-19)18(21)22-17(15)20/h3-10,15-16H,1-2H3
InChIKeyVQBMQDNAWRIZEJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.01
Rot. Bonds2

About 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione

3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione (PubChem CID 11013727) has the molecular formula C19H16O3S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione.

Molecular Properties

Compound Name3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione
PubChem CID11013727
Molecular FormulaC19H16O3S2
Molecular Weight356.47 g/mol
Exact Mass356.05
IUPAC Name3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione
SMILESCc1ccc(C2(c3ccc(C)cc3)SSC3C(=O)OC(=O)C32)cc1
InChIInChI=1S/C19H16O3S2/c1-11-3-7-13(8-4-11)19(14-9-5-12(2)6-10-14)15-16(23-24-19)18(21)22-17(15)20/h3-10,15-16H,1-2H3
InChIKeyVQBMQDNAWRIZEJ-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione?
The IUPAC name of 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione (CID 11013727) is 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione.
What is the SMILES notation for 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione?
The canonical SMILES for 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione is Cc1ccc(C2(c3ccc(C)cc3)SSC3C(=O)OC(=O)C32)cc1.
What is the InChIKey of 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione?
The InChIKey is VQBMQDNAWRIZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S2/c1-11-3-7-13(8-4-11)19(14-9-5-12(2)6-10-14)15-16(23-24-19)18(21)22-17(15)20/h3-10,15-16H,1-2H3.
What are the key properties of 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione?
3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione has a molecular weight of 356.47 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione is sourced from PubChem (CID 11013727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).