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

C12H10S — CID 22660379

IUPAC1,9a-dihydrobenzo[f][2]benzothiole
SMILESC1=C2C=c3ccccc3=CC2CS1
InChIInChI=1S/C12H10S/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-7,12H,8H2
InChIKeyZBBWTBBXHDZLSA-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.51
Rot. Bonds

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

1,9a-dihydrobenzo[f][2]benzothiole (PubChem CID 22660379) has the molecular formula C12H10S and a molecular weight of 186.28 g/mol. Its IUPAC name is 1,9a-dihydrobenzo[f][2]benzothiole.

Molecular Properties

Compound Name1,9a-dihydrobenzo[f][2]benzothiole
PubChem CID22660379
Molecular FormulaC12H10S
Molecular Weight186.28 g/mol
Exact Mass186.05
IUPAC Name1,9a-dihydrobenzo[f][2]benzothiole
SMILESC1=C2C=c3ccccc3=CC2CS1
InChIInChI=1S/C12H10S/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-7,12H,8H2
InChIKeyZBBWTBBXHDZLSA-UHFFFAOYSA-N
XLogP1.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.51
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?
The IUPAC name of 1,9a-dihydrobenzo[f][2]benzothiole (CID 22660379) is 1,9a-dihydrobenzo[f][2]benzothiole.
What is the SMILES notation for 1,9a-dihydrobenzo[f][2]benzothiole?
The canonical SMILES for 1,9a-dihydrobenzo[f][2]benzothiole is C1=C2C=c3ccccc3=CC2CS1.
What is the InChIKey of 1,9a-dihydrobenzo[f][2]benzothiole?
The InChIKey is ZBBWTBBXHDZLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-7,12H,8H2.
What are the key properties of 1,9a-dihydrobenzo[f][2]benzothiole?
1,9a-dihydrobenzo[f][2]benzothiole has a molecular weight of 186.28 g/mol, XLogP of 1.51, 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 is sourced from PubChem (CID 22660379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).