2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione

C17H16O2S — CID 141169604

IUPAC2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione
SMILESCC(C)(C)C1C=CC2=C(S1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16O2S/c1-17(2,3)13-9-8-12-14(18)10-6-4-5-7-11(10)15(19)16(12)20-13/h4-9,13H,1-3H3
InChIKeyPFNVAUAWXSVOBU-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.04
Rot. Bonds

About 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione

2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione (PubChem CID 141169604) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione.

Molecular Properties

Compound Name2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione
PubChem CID141169604
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione
SMILESCC(C)(C)C1C=CC2=C(S1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16O2S/c1-17(2,3)13-9-8-12-14(18)10-6-4-5-7-11(10)15(19)16(12)20-13/h4-9,13H,1-3H3
InChIKeyPFNVAUAWXSVOBU-UHFFFAOYSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823
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CID 6763
lithium;anthracene-9,10-dione;hydride
CID 174683199
anthracene-9,10-dione;propane
CID 162068050
anthracene-9,10-dione;carbanide;ethane;yttrium
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione?
The IUPAC name of 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione (CID 141169604) is 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione.
What is the SMILES notation for 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione?
The canonical SMILES for 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione is CC(C)(C)C1C=CC2=C(S1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione?
The InChIKey is PFNVAUAWXSVOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-17(2,3)13-9-8-12-14(18)10-6-4-5-7-11(10)15(19)16(12)20-13/h4-9,13H,1-3H3.
What are the key properties of 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione?
2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione has a molecular weight of 284.38 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione is sourced from PubChem (CID 141169604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).