3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile

C18H16N4S6 — CID 101100172

IUPAC3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile
SMILESN#CCCSC1=C(SCCC#N)SC(=C2SC(CCC#N)=C(CCC#N)S2)S1
InChIInChI=1S/C18H16N4S6/c19-7-1-5-13-14(6-2-8-20)26-17(25-13)18-27-15(23-11-3-9-21)16(28-18)24-12-4-10-22/h1-6,11-12H2
InChIKeyNPOZEUIRPWOVIW-UHFFFAOYSA-N
MW480.76 g/mol
LogP7.31
Rot. Bonds10

About 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile

3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile (PubChem CID 101100172) has the molecular formula C18H16N4S6 and a molecular weight of 480.76 g/mol. Its IUPAC name is 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile
PubChem CID101100172
Molecular FormulaC18H16N4S6
Molecular Weight480.76 g/mol
Exact Mass479.97
IUPAC Name3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile
SMILESN#CCCSC1=C(SCCC#N)SC(=C2SC(CCC#N)=C(CCC#N)S2)S1
InChIInChI=1S/C18H16N4S6/c19-7-1-5-13-14(6-2-8-20)26-17(25-13)18-27-15(23-11-3-9-21)16(28-18)24-12-4-10-22/h1-6,11-12H2
InChIKeyNPOZEUIRPWOVIW-UHFFFAOYSA-N
XLogP7.31
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 88897448
3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 15274642
3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 90814328
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 10505989
3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101192290
2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
CID 102184672
3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile
CID 88860452
dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15274648
2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile
CID 101098305
3-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101253026
3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 10567741

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile?
The IUPAC name of 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile (CID 101100172) is 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile.
What is the SMILES notation for 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile?
The canonical SMILES for 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile is N#CCCSC1=C(SCCC#N)SC(=C2SC(CCC#N)=C(CCC#N)S2)S1.
What is the InChIKey of 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile?
The InChIKey is NPOZEUIRPWOVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S6/c19-7-1-5-13-14(6-2-8-20)26-17(25-13)18-27-15(23-11-3-9-21)16(28-18)24-12-4-10-22/h1-6,11-12H2.
What are the key properties of 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile?
3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile has a molecular weight of 480.76 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile is sourced from PubChem (CID 101100172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).