12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

C23H17BrOS — CID 71540926

IUPAC12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
SMILESS=C1CCCC2=C1C(c1ccccc1Br)c1c(ccc3ccccc13)O2
InChIInChI=1S/C23H17BrOS/c24-17-9-4-3-8-16(17)22-21-15-7-2-1-6-14(15)12-13-19(21)25-18-10-5-11-20(26)23(18)22/h1-4,6-9,12-13,22H,5,10-11H2
InChIKeyPPPUVGONERENQN-UHFFFAOYSA-N
MW421.36 g/mol
LogP6.93
Rot. Bonds1

About 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione (PubChem CID 71540926) has the molecular formula C23H17BrOS and a molecular weight of 421.36 g/mol. Its IUPAC name is 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione.

Molecular Properties

Compound Name12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
PubChem CID71540926
Molecular FormulaC23H17BrOS
Molecular Weight421.36 g/mol
Exact Mass420.02
IUPAC Name12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
SMILESS=C1CCCC2=C1C(c1ccccc1Br)c1c(ccc3ccccc13)O2
InChIInChI=1S/C23H17BrOS/c24-17-9-4-3-8-16(17)22-21-15-7-2-1-6-14(15)12-13-19(21)25-18-10-5-11-20(26)23(18)22/h1-4,6-9,12-13,22H,5,10-11H2
InChIKeyPPPUVGONERENQN-UHFFFAOYSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 56.93
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-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The IUPAC name of 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione (CID 71540926) is 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione.
What is the SMILES notation for 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The canonical SMILES for 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione is S=C1CCCC2=C1C(c1ccccc1Br)c1c(ccc3ccccc13)O2.
What is the InChIKey of 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The InChIKey is PPPUVGONERENQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrOS/c24-17-9-4-3-8-16(17)22-21-15-7-2-1-6-14(15)12-13-19(21)25-18-10-5-11-20(26)23(18)22/h1-4,6-9,12-13,22H,5,10-11H2.
What are the key properties of 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione has a molecular weight of 421.36 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione is sourced from PubChem (CID 71540926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).