1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one

C11H14OS2 — CID 69258538

IUPAC1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one
SMILESO=C1CSCC2C=CC=CC2CSC1
InChIInChI=1S/C11H14OS2/c12-11-7-13-5-9-3-1-2-4-10(9)6-14-8-11/h1-4,9-10H,5-8H2
InChIKeyPSWLACXBTGDXPA-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.39
Rot. Bonds

About 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one

1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one (PubChem CID 69258538) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one.

Molecular Properties

Compound Name1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one
PubChem CID69258538
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one
SMILESO=C1CSCC2C=CC=CC2CSC1
InChIInChI=1S/C11H14OS2/c12-11-7-13-5-9-3-1-2-4-10(9)6-14-8-11/h1-4,9-10H,5-8H2
InChIKeyPSWLACXBTGDXPA-UHFFFAOYSA-N
XLogP2.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one?
The IUPAC name of 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one (CID 69258538) is 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one.
What is the SMILES notation for 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one?
The canonical SMILES for 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one is O=C1CSCC2C=CC=CC2CSC1.
What is the InChIKey of 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one?
The InChIKey is PSWLACXBTGDXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c12-11-7-13-5-9-3-1-2-4-10(9)6-14-8-11/h1-4,9-10H,5-8H2.
What are the key properties of 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one?
1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one has a molecular weight of 226.37 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one is sourced from PubChem (CID 69258538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).