2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile

C18H8N4OS2 — CID 45100741

IUPAC2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2sc(=O)sc2C(=C(C#N)C#N)C2C1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C18H8N4OS2/c19-4-10(5-20)14-12-8-1-2-9(3-8)13(12)15(11(6-21)7-22)17-16(14)24-18(23)25-17/h1-2,8-9,12-13H,3H2/t8-,9+,12?,13?
InChIKeyPRDHWPWEGXLBAW-RFZWMSCOSA-N
MW360.42 g/mol
LogP3.22
Rot. Bonds

About 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile

2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile (PubChem CID 45100741) has the molecular formula C18H8N4OS2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile
PubChem CID45100741
Molecular FormulaC18H8N4OS2
Molecular Weight360.42 g/mol
Exact Mass360.01
IUPAC Name2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2sc(=O)sc2C(=C(C#N)C#N)C2C1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C18H8N4OS2/c19-4-10(5-20)14-12-8-1-2-9(3-8)13(12)15(11(6-21)7-22)17-16(14)24-18(23)25-17/h1-2,8-9,12-13H,3H2/t8-,9+,12?,13?
InChIKeyPRDHWPWEGXLBAW-RFZWMSCOSA-N
XLogP3.22
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile with MolForge

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Related Compounds

(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 23351476
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
CID 62094621
(1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile
CID 98478500
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile?
The IUPAC name of 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile (CID 45100741) is 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile is N#CC(C#N)=C1c2sc(=O)sc2C(=C(C#N)C#N)C2C1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile?
The InChIKey is PRDHWPWEGXLBAW-RFZWMSCOSA-N. The full InChI is InChI=1S/C18H8N4OS2/c19-4-10(5-20)14-12-8-1-2-9(3-8)13(12)15(11(6-21)7-22)17-16(14)24-18(23)25-17/h1-2,8-9,12-13H,3H2/t8-,9+,12?,13?.
What are the key properties of 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile?
2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile has a molecular weight of 360.42 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile is sourced from PubChem (CID 45100741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).