10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione

C17H10O3S — CID 162657494

IUPAC10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione
SMILESCOc1ccc2ccc3c(c2c1)-c1ccsc1C(=O)C3=O
InChIInChI=1S/C17H10O3S/c1-20-10-4-2-9-3-5-11-14(13(9)8-10)12-6-7-21-17(12)16(19)15(11)18/h2-8H,1H3
InChIKeyGYFWRBINMBPFGS-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.96
Rot. Bonds1

About 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione

10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione (PubChem CID 162657494) has the molecular formula C17H10O3S and a molecular weight of 294.33 g/mol. Its IUPAC name is 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione.

Molecular Properties

Compound Name10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione
PubChem CID162657494
Molecular FormulaC17H10O3S
Molecular Weight294.33 g/mol
Exact Mass294.04
IUPAC Name10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione
SMILESCOc1ccc2ccc3c(c2c1)-c1ccsc1C(=O)C3=O
InChIInChI=1S/C17H10O3S/c1-20-10-4-2-9-3-5-11-14(13(9)8-10)12-6-7-21-17(12)16(19)15(11)18/h2-8H,1H3
InChIKeyGYFWRBINMBPFGS-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione?
The IUPAC name of 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione (CID 162657494) is 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione.
What is the SMILES notation for 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione?
The canonical SMILES for 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione is COc1ccc2ccc3c(c2c1)-c1ccsc1C(=O)C3=O.
What is the InChIKey of 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione?
The InChIKey is GYFWRBINMBPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O3S/c1-20-10-4-2-9-3-5-11-14(13(9)8-10)12-6-7-21-17(12)16(19)15(11)18/h2-8H,1H3.
What are the key properties of 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione?
10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione has a molecular weight of 294.33 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxynaphtho[1,2-e][1]benzothiole-4,5-dione is sourced from PubChem (CID 162657494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).