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

C25H21ClOS — CID 71540697

IUPAC12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-10-17(26)11-8-16)23-18-6-4-3-5-15(18)9-12-19(23)27-20/h3-12,22H,13-14H2,1-2H3
InChIKeyXCNPWKUYGFAEDB-UHFFFAOYSA-N
MW404.96 g/mol
LogP7.46
Rot. Bonds1

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

12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione (PubChem CID 71540697) has the molecular formula C25H21ClOS and a molecular weight of 404.96 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione.

Molecular Properties

Compound Name12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
PubChem CID71540697
Molecular FormulaC25H21ClOS
Molecular Weight404.96 g/mol
Exact Mass404.10
IUPAC Name12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-10-17(26)11-8-16)23-18-6-4-3-5-15(18)9-12-19(23)27-20/h3-12,22H,13-14H2,1-2H3
InChIKeyXCNPWKUYGFAEDB-UHFFFAOYSA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 57.46
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 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The IUPAC name of 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione (CID 71540697) is 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione.
What is the SMILES notation for 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The canonical SMILES for 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione is CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc(Cl)cc1.
What is the InChIKey of 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The InChIKey is XCNPWKUYGFAEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-10-17(26)11-8-16)23-18-6-4-3-5-15(18)9-12-19(23)27-20/h3-12,22H,13-14H2,1-2H3.
What are the key properties of 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione has a molecular weight of 404.96 g/mol, XLogP of 7.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione is sourced from PubChem (CID 71540697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).