12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

C23H17ClOS — CID 71540927

IUPAC12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
SMILESS=C1CCCC2=C1C(c1cccc(Cl)c1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C23H17ClOS/c24-16-7-3-6-15(13-16)21-22-17-8-2-1-5-14(17)11-12-19(22)25-18-9-4-10-20(26)23(18)21/h1-3,5-8,11-13,21H,4,9-10H2
InChIKeyHELXNPZFIJQRMB-UHFFFAOYSA-N
MW376.91 g/mol
LogP6.83
Rot. Bonds1

About 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione (PubChem CID 71540927) has the molecular formula C23H17ClOS and a molecular weight of 376.91 g/mol. Its IUPAC name is 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione.

Molecular Properties

Compound Name12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
PubChem CID71540927
Molecular FormulaC23H17ClOS
Molecular Weight376.91 g/mol
Exact Mass376.07
IUPAC Name12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
SMILESS=C1CCCC2=C1C(c1cccc(Cl)c1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C23H17ClOS/c24-16-7-3-6-15(13-16)21-22-17-8-2-1-5-14(17)11-12-19(22)25-18-9-4-10-20(26)23(18)21/h1-3,5-8,11-13,21H,4,9-10H2
InChIKeyHELXNPZFIJQRMB-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 56.83
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-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The IUPAC name of 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione (CID 71540927) is 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione.
What is the SMILES notation for 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The canonical SMILES for 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione is S=C1CCCC2=C1C(c1cccc(Cl)c1)c1c(ccc3ccccc13)O2.
What is the InChIKey of 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The InChIKey is HELXNPZFIJQRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClOS/c24-16-7-3-6-15(13-16)21-22-17-8-2-1-5-14(17)11-12-19(22)25-18-9-4-10-20(26)23(18)21/h1-3,5-8,11-13,21H,4,9-10H2.
What are the key properties of 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione has a molecular weight of 376.91 g/mol, XLogP of 6.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-chlorophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione is sourced from PubChem (CID 71540927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).