5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide

C18H14OS — CID 59403811

IUPAC5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide
SMILESCc1ccc2c(c1)S(=O)c1cc(C)c3ccccc3c1-2
InChIInChI=1S/C18H14OS/c1-11-7-8-15-16(9-11)20(19)17-10-12(2)13-5-3-4-6-14(13)18(15)17/h3-10H,1-2H3
InChIKeyDCPCZGGITVEAFC-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.60
Rot. Bonds

About 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide

5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide (PubChem CID 59403811) has the molecular formula C18H14OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide.

Molecular Properties

Compound Name5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide
PubChem CID59403811
Molecular FormulaC18H14OS
Molecular Weight278.38 g/mol
Exact Mass278.08
IUPAC Name5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide
SMILESCc1ccc2c(c1)S(=O)c1cc(C)c3ccccc3c1-2
InChIInChI=1S/C18H14OS/c1-11-7-8-15-16(9-11)20(19)17-10-12(2)13-5-3-4-6-14(13)18(15)17/h3-10H,1-2H3
InChIKeyDCPCZGGITVEAFC-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide?
The IUPAC name of 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide (CID 59403811) is 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide.
What is the SMILES notation for 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide?
The canonical SMILES for 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide is Cc1ccc2c(c1)S(=O)c1cc(C)c3ccccc3c1-2.
What is the InChIKey of 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide?
The InChIKey is DCPCZGGITVEAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS/c1-11-7-8-15-16(9-11)20(19)17-10-12(2)13-5-3-4-6-14(13)18(15)17/h3-10H,1-2H3.
What are the key properties of 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide?
5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide has a molecular weight of 278.38 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide is sourced from PubChem (CID 59403811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).