10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile

C16H8N2OS2 — CID 140979793

IUPAC10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile
SMILESN#Cc1c(S)c2c(c(S)c1C#N)C(=O)c1ccccc1C2
InChIInChI=1S/C16H8N2OS2/c17-6-11-12(7-18)16(21)13-10(15(11)20)5-8-3-1-2-4-9(8)14(13)19/h1-4,20-21H,5H2
InChIKeyOHVGZBFKHRDIOV-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.14
Rot. Bonds

About 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile

10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile (PubChem CID 140979793) has the molecular formula C16H8N2OS2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile.

Molecular Properties

Compound Name10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile
PubChem CID140979793
Molecular FormulaC16H8N2OS2
Molecular Weight308.39 g/mol
Exact Mass308.01
IUPAC Name10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile
SMILESN#Cc1c(S)c2c(c(S)c1C#N)C(=O)c1ccccc1C2
InChIInChI=1S/C16H8N2OS2/c17-6-11-12(7-18)16(21)13-10(15(11)20)5-8-3-1-2-4-9(8)14(13)19/h1-4,20-21H,5H2
InChIKeyOHVGZBFKHRDIOV-UHFFFAOYSA-N
XLogP3.14
TPSA64.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(9H-fluoren-1-yl)benzene-1,2-dicarbonitrile
CID 141495090
1,2,3,4-tetrahydroxy-10H-anthracen-9-one
CID 91457355
1-(9H-fluoren-1-yl)anthracene-9,10-dione
CID 141480667
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
11-oxo-5,6-dihydrobenzo[b]carbazole-3-carbonitrile
CID 90238920
10-oxo-9H-anthracene-1,2,3,4-tetracarboxylic acid
CID 19860324
10H-anthracen-9-one;fluoren-9-one
CID 67642372
4-(4-chlorophenyl)-2-oxo-1,5-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 13005069
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
1-amino-4-methyl-10H-anthracen-9-one
CID 163804927
1-[2,3,4,5,6-pentakis(9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308542
2,3-dideuterio-1,4-bis(trideuteriomethyl)-10H-anthracen-9-one
CID 100914038

Frequently Asked Questions

What is the IUPAC name of 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile?
The IUPAC name of 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile (CID 140979793) is 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile.
What is the SMILES notation for 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile?
The canonical SMILES for 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile is N#Cc1c(S)c2c(c(S)c1C#N)C(=O)c1ccccc1C2.
What is the InChIKey of 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile?
The InChIKey is OHVGZBFKHRDIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2OS2/c17-6-11-12(7-18)16(21)13-10(15(11)20)5-8-3-1-2-4-9(8)14(13)19/h1-4,20-21H,5H2.
What are the key properties of 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile?
10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile has a molecular weight of 308.39 g/mol, XLogP of 3.14, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-1,4-bis(sulfanyl)-9H-anthracene-2,3-dicarbonitrile is sourced from PubChem (CID 140979793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).