7-oxido-11aH-benzo[a]thioxanthen-12-one

C17H12O2S — CID 173200187

IUPAC7-oxido-11aH-benzo[a]thioxanthen-12-one
SMILESO=C1c2c(ccc3ccccc23)[SH+]([O-])=C2C=CC=CC12
InChIInChI=1S/C17H12O2S/c18-17-13-7-3-4-8-14(13)20(19)15-10-9-11-5-1-2-6-12(11)16(15)17/h1-10,13,20H
InChIKeyVHBHIVRMGHVASU-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.79
Rot. Bonds

About 7-oxido-11aH-benzo[a]thioxanthen-12-one

7-oxido-11aH-benzo[a]thioxanthen-12-one (PubChem CID 173200187) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 7-oxido-11aH-benzo[a]thioxanthen-12-one.

Molecular Properties

Compound Name7-oxido-11aH-benzo[a]thioxanthen-12-one
PubChem CID173200187
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name7-oxido-11aH-benzo[a]thioxanthen-12-one
SMILESO=C1c2c(ccc3ccccc23)[SH+]([O-])=C2C=CC=CC12
InChIInChI=1S/C17H12O2S/c18-17-13-7-3-4-8-14(13)20(19)15-10-9-11-5-1-2-6-12(11)16(15)17/h1-10,13,20H
InChIKeyVHBHIVRMGHVASU-UHFFFAOYSA-N
XLogP2.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 102130163
14H-cyclopenta[a]phenanthrene
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CID 15525083
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CID 131717701
1-(2-aminonaphthalen-1-yl)naphthalen-2-amine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 7-oxido-11aH-benzo[a]thioxanthen-12-one?
The IUPAC name of 7-oxido-11aH-benzo[a]thioxanthen-12-one (CID 173200187) is 7-oxido-11aH-benzo[a]thioxanthen-12-one.
What is the SMILES notation for 7-oxido-11aH-benzo[a]thioxanthen-12-one?
The canonical SMILES for 7-oxido-11aH-benzo[a]thioxanthen-12-one is O=C1c2c(ccc3ccccc23)[SH+]([O-])=C2C=CC=CC12.
What is the InChIKey of 7-oxido-11aH-benzo[a]thioxanthen-12-one?
The InChIKey is VHBHIVRMGHVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c18-17-13-7-3-4-8-14(13)20(19)15-10-9-11-5-1-2-6-12(11)16(15)17/h1-10,13,20H.
What are the key properties of 7-oxido-11aH-benzo[a]thioxanthen-12-one?
7-oxido-11aH-benzo[a]thioxanthen-12-one has a molecular weight of 280.35 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxido-11aH-benzo[a]thioxanthen-12-one is sourced from PubChem (CID 173200187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).