12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione

C25H21BrOS — CID 71540698

IUPAC12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1cccc(Br)c1
InChIInChI=1S/C25H21BrOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(26)12-16)23-18-9-4-3-6-15(18)10-11-19(23)27-20/h3-12,22H,13-14H2,1-2H3
InChIKeyMWAYLTQKEFTQTK-UHFFFAOYSA-N
MW449.41 g/mol
LogP7.57
Rot. Bonds1

About 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione

12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione (PubChem CID 71540698) has the molecular formula C25H21BrOS and a molecular weight of 449.41 g/mol. Its IUPAC name is 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione.

Molecular Properties

Compound Name12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
PubChem CID71540698
Molecular FormulaC25H21BrOS
Molecular Weight449.41 g/mol
Exact Mass448.05
IUPAC Name12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1cccc(Br)c1
InChIInChI=1S/C25H21BrOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(26)12-16)23-18-9-4-3-6-15(18)10-11-19(23)27-20/h3-12,22H,13-14H2,1-2H3
InChIKeyMWAYLTQKEFTQTK-UHFFFAOYSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 57.57
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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Related Compounds

14-propyl-14H-dibenzo[a,j]xanthene
CID 277509
12-(4-fluorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
CID 71540699
9,9-dimethyl-12-phenyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
CID 71540700
9,9-dimethyl-12-(4-methylphenyl)-10,12-dihydro-8H-benzo[a]xanthene-11-thione
CID 71540701
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
CID 71540809
12-(2-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
CID 71540810
9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
CID 71540812
12-Phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
CID 71540814
12-(2-Bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
CID 71540926
14-Methyl-14H-dibenzo[a,j]xanthene
CID 241260
7-Bromo-1-(7-bromo-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 10743041
3-bromo-2-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-1-methylnaphthalene
CID 135067953

Frequently Asked Questions

What is the IUPAC name of 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The IUPAC name of 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione (CID 71540698) is 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione.
What is the SMILES notation for 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The canonical SMILES for 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione is CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1cccc(Br)c1.
What is the InChIKey of 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The InChIKey is MWAYLTQKEFTQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(26)12-16)23-18-9-4-3-6-15(18)10-11-19(23)27-20/h3-12,22H,13-14H2,1-2H3.
What are the key properties of 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione has a molecular weight of 449.41 g/mol, XLogP of 7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-bromophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione is sourced from PubChem (CID 71540698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).