1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone

C10H10OS2 — CID 19935487

IUPAC1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)SCCS2
InChIInChI=1S/C10H10OS2/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChIKeyGKBDXLNCQMFOND-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.09
Rot. Bonds1

About 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone

1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone (PubChem CID 19935487) has the molecular formula C10H10OS2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
PubChem CID19935487
Molecular FormulaC10H10OS2
Molecular Weight210.32 g/mol
Exact Mass210.02
IUPAC Name1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)SCCS2
InChIInChI=1S/C10H10OS2/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChIKeyGKBDXLNCQMFOND-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone (CID 19935487) is 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone is CC(=O)c1ccc2c(c1)SCCS2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone?
The InChIKey is GKBDXLNCQMFOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS2/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone?
1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone has a molecular weight of 210.32 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone is sourced from PubChem (CID 19935487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).