7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C12H7NO3S — CID 86050599

IUPAC7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESNc1cc2c3c(cccc3c1S)C(=O)OC2=O
InChIInChI=1S/C12H7NO3S/c13-8-4-7-9-5(10(8)17)2-1-3-6(9)11(14)16-12(7)15/h1-4,17H,13H2
InChIKeyIAEHJWZXRWDRLV-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.02
Rot. Bonds

About 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 86050599) has the molecular formula C12H7NO3S and a molecular weight of 245.26 g/mol. Its IUPAC name is 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID86050599
Molecular FormulaC12H7NO3S
Molecular Weight245.26 g/mol
Exact Mass245.01
IUPAC Name7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESNc1cc2c3c(cccc3c1S)C(=O)OC2=O
InChIInChI=1S/C12H7NO3S/c13-8-4-7-9-5(10(8)17)2-1-3-6(9)11(14)16-12(7)15/h1-4,17H,13H2
InChIKeyIAEHJWZXRWDRLV-UHFFFAOYSA-N
XLogP2.02
TPSA69.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 86050599) is 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is Nc1cc2c3c(cccc3c1S)C(=O)OC2=O.
What is the InChIKey of 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is IAEHJWZXRWDRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3S/c13-8-4-7-9-5(10(8)17)2-1-3-6(9)11(14)16-12(7)15/h1-4,17H,13H2.
What are the key properties of 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 245.26 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 86050599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).