4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one

C19H12OS2 — CID 139250453

IUPAC4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one
SMILESO=c1scc(-c2ccc3c4c5c(ccc24)C=CCC5=CC3)s1
InChIInChI=1S/C19H12OS2/c20-19-21-10-16(22-19)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1,3-4,6-10H,2,5H2
InChIKeyIXTNSBOYRGYWBZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.35
Rot. Bonds1

About 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one

4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one (PubChem CID 139250453) has the molecular formula C19H12OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one.

Molecular Properties

Compound Name4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one
PubChem CID139250453
Molecular FormulaC19H12OS2
Molecular Weight320.44 g/mol
Exact Mass320.03
IUPAC Name4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one
SMILESO=c1scc(-c2ccc3c4c5c(ccc24)C=CCC5=CC3)s1
InChIInChI=1S/C19H12OS2/c20-19-21-10-16(22-19)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1,3-4,6-10H,2,5H2
InChIKeyIXTNSBOYRGYWBZ-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one?
The IUPAC name of 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one (CID 139250453) is 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one.
What is the SMILES notation for 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one?
The canonical SMILES for 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one is O=c1scc(-c2ccc3c4c5c(ccc24)C=CCC5=CC3)s1.
What is the InChIKey of 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one?
The InChIKey is IXTNSBOYRGYWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12OS2/c20-19-21-10-16(22-19)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1,3-4,6-10H,2,5H2.
What are the key properties of 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one?
4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one has a molecular weight of 320.44 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one is sourced from PubChem (CID 139250453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).