13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile

C16H8N2OS2 — CID 89212288

IUPAC13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile
SMILESN#Cc1cc2cc3c(cc2cc1C#N)C1OC3C(S)=C1S
InChIInChI=1S/C16H8N2OS2/c17-5-9-1-7-3-11-12(4-8(7)2-10(9)6-18)14-16(21)15(20)13(11)19-14/h1-4,13-14,20-21H
InChIKeyZCIILMZPSSSWDG-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.78
Rot. Bonds

About 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile

13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile (PubChem CID 89212288) has the molecular formula C16H8N2OS2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile.

Molecular Properties

Compound Name13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile
PubChem CID89212288
Molecular FormulaC16H8N2OS2
Molecular Weight308.39 g/mol
Exact Mass308.01
IUPAC Name13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile
SMILESN#Cc1cc2cc3c(cc2cc1C#N)C1OC3C(S)=C1S
InChIInChI=1S/C16H8N2OS2/c17-5-9-1-7-3-11-12(4-8(7)2-10(9)6-18)14-16(21)15(20)13(11)19-14/h1-4,13-14,20-21H
InChIKeyZCIILMZPSSSWDG-UHFFFAOYSA-N
XLogP3.78
TPSA56.81 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 ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile?
The IUPAC name of 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile (CID 89212288) is 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile.
What is the SMILES notation for 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile?
The canonical SMILES for 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile is N#Cc1cc2cc3c(cc2cc1C#N)C1OC3C(S)=C1S.
What is the InChIKey of 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile?
The InChIKey is ZCIILMZPSSSWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2OS2/c17-5-9-1-7-3-11-12(4-8(7)2-10(9)6-18)14-16(21)15(20)13(11)19-14/h1-4,13-14,20-21H.
What are the key properties of 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile?
13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile has a molecular weight of 308.39 g/mol, XLogP of 3.78, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-bis(sulfanyl)-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-6,7-dicarbonitrile is sourced from PubChem (CID 89212288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).