12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione

C26H24O2S — CID 71540810

IUPAC12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCOc1ccccc1C1C2=C(CC(C)(C)CC2=S)Oc2ccc3ccccc3c21
InChIInChI=1S/C26H24O2S/c1-26(2)14-21-25(22(29)15-26)24(18-10-6-7-11-19(18)27-3)23-17-9-5-4-8-16(17)12-13-20(23)28-21/h4-13,24H,14-15H2,1-3H3
InChIKeySAUIQPVVLLPZLV-UHFFFAOYSA-N
MW400.54 g/mol
LogP6.82
Rot. Bonds2

About 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione

12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione (PubChem CID 71540810) has the molecular formula C26H24O2S and a molecular weight of 400.54 g/mol. Its IUPAC name is 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione.

Molecular Properties

Compound Name12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
PubChem CID71540810
Molecular FormulaC26H24O2S
Molecular Weight400.54 g/mol
Exact Mass400.15
IUPAC Name12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCOc1ccccc1C1C2=C(CC(C)(C)CC2=S)Oc2ccc3ccccc3c21
InChIInChI=1S/C26H24O2S/c1-26(2)14-21-25(22(29)15-26)24(18-10-6-7-11-19(18)27-3)23-17-9-5-4-8-16(17)12-13-20(23)28-21/h4-13,24H,14-15H2,1-3H3
InChIKeySAUIQPVVLLPZLV-UHFFFAOYSA-N
XLogP6.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The IUPAC name of 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione (CID 71540810) is 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione.
What is the SMILES notation for 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The canonical SMILES for 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione is COc1ccccc1C1C2=C(CC(C)(C)CC2=S)Oc2ccc3ccccc3c21.
What is the InChIKey of 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The InChIKey is SAUIQPVVLLPZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O2S/c1-26(2)14-21-25(22(29)15-26)24(18-10-6-7-11-19(18)27-3)23-17-9-5-4-8-16(17)12-13-20(23)28-21/h4-13,24H,14-15H2,1-3H3.
What are the key properties of 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione has a molecular weight of 400.54 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione is sourced from PubChem (CID 71540810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).