9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione

C26H24OS — CID 71540701

IUPAC9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=S)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C26H24OS/c1-16-8-10-18(11-9-16)23-24-19-7-5-4-6-17(19)12-13-20(24)27-21-14-26(2,3)15-22(28)25(21)23/h4-13,23H,14-15H2,1-3H3
InChIKeyMMZKOKPTSZMSEU-UHFFFAOYSA-N
MW384.54 g/mol
LogP7.12
Rot. Bonds1

About 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione

9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione (PubChem CID 71540701) has the molecular formula C26H24OS and a molecular weight of 384.54 g/mol. Its IUPAC name is 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione.

Molecular Properties

Compound Name9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione
PubChem CID71540701
Molecular FormulaC26H24OS
Molecular Weight384.54 g/mol
Exact Mass384.15
IUPAC Name9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=S)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C26H24OS/c1-16-8-10-18(11-9-16)23-24-19-7-5-4-6-17(19)12-13-20(24)27-21-14-26(2,3)15-22(28)25(21)23/h4-13,23H,14-15H2,1-3H3
InChIKeyMMZKOKPTSZMSEU-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The IUPAC name of 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione (CID 71540701) is 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione.
What is the SMILES notation for 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The canonical SMILES for 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione is Cc1ccc(C2C3=C(CC(C)(C)CC3=S)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The InChIKey is MMZKOKPTSZMSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24OS/c1-16-8-10-18(11-9-16)23-24-19-7-5-4-6-17(19)12-13-20(24)27-21-14-26(2,3)15-22(28)25(21)23/h4-13,23H,14-15H2,1-3H3.
What are the key properties of 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione has a molecular weight of 384.54 g/mol, XLogP of 7.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione is sourced from PubChem (CID 71540701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).