6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile

C16H8N2S2 — CID 89212287

IUPAC6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile
SMILESN#Cc1cc2cc3cc(S)c(S)cc3cc2cc1C#N
InChIInChI=1S/C16H8N2S2/c17-7-13-3-9-1-11-5-15(19)16(20)6-12(11)2-10(9)4-14(13)8-18/h1-6,19-20H
InChIKeyBNEOUWGBFMJAGB-UHFFFAOYSA-N
MW292.39 g/mol
LogP4.31
Rot. Bonds

About 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile

6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile (PubChem CID 89212287) has the molecular formula C16H8N2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile.

Molecular Properties

Compound Name6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile
PubChem CID89212287
Molecular FormulaC16H8N2S2
Molecular Weight292.39 g/mol
Exact Mass292.01
IUPAC Name6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile
SMILESN#Cc1cc2cc3cc(S)c(S)cc3cc2cc1C#N
InChIInChI=1S/C16H8N2S2/c17-7-13-3-9-1-11-5-15(19)16(20)6-12(11)2-10(9)4-14(13)8-18/h1-6,19-20H
InChIKeyBNEOUWGBFMJAGB-UHFFFAOYSA-N
XLogP4.31
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile?
The IUPAC name of 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile (CID 89212287) is 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile.
What is the SMILES notation for 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile?
The canonical SMILES for 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile is N#Cc1cc2cc3cc(S)c(S)cc3cc2cc1C#N.
What is the InChIKey of 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile?
The InChIKey is BNEOUWGBFMJAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2S2/c17-7-13-3-9-1-11-5-15(19)16(20)6-12(11)2-10(9)4-14(13)8-18/h1-6,19-20H.
What are the key properties of 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile?
6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile has a molecular weight of 292.39 g/mol, XLogP of 4.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(sulfanyl)anthracene-2,3-dicarbonitrile is sourced from PubChem (CID 89212287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).