1,9a-dihydrobenzo[f][2]benzothiole 2-oxide

C12H10OS — CID 22660386

IUPAC1,9a-dihydrobenzo[f][2]benzothiole 2-oxide
SMILESO=S1C=C2C=c3ccccc3=CC2C1
InChIInChI=1S/C12H10OS/c13-14-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-7,12H,8H2
InChIKeyTYEMPRNQQZAUQI-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.52
Rot. Bonds

About 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide

1,9a-dihydrobenzo[f][2]benzothiole 2-oxide (PubChem CID 22660386) has the molecular formula C12H10OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide.

Molecular Properties

Compound Name1,9a-dihydrobenzo[f][2]benzothiole 2-oxide
PubChem CID22660386
Molecular FormulaC12H10OS
Molecular Weight202.28 g/mol
Exact Mass202.05
IUPAC Name1,9a-dihydrobenzo[f][2]benzothiole 2-oxide
SMILESO=S1C=C2C=c3ccccc3=CC2C1
InChIInChI=1S/C12H10OS/c13-14-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-7,12H,8H2
InChIKeyTYEMPRNQQZAUQI-UHFFFAOYSA-N
XLogP0.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide?
The IUPAC name of 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide (CID 22660386) is 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide.
What is the SMILES notation for 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide?
The canonical SMILES for 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide is O=S1C=C2C=c3ccccc3=CC2C1.
What is the InChIKey of 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide?
The InChIKey is TYEMPRNQQZAUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS/c13-14-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-7,12H,8H2.
What are the key properties of 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide?
1,9a-dihydrobenzo[f][2]benzothiole 2-oxide has a molecular weight of 202.28 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9a-dihydrobenzo[f][2]benzothiole 2-oxide is sourced from PubChem (CID 22660386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).