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

C12H10N2S8 — CID 88897448

IUPAC3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESN#CCCSC1=C(S)S/C(=C2\SC(S)=C(SCCC#N)S2)S1
InChIInChI=1S/C12H10N2S8/c13-3-1-5-17-9-7(15)19-11(21-9)12-20-8(16)10(22-12)18-6-2-4-14/h15-16H,1-2,5-6H2/b12-11-
InChIKeyXNMSQFJWMIURRC-QXMHVHEDSA-N
MW438.76 g/mol
LogP6.48
Rot. Bonds6

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

3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 88897448) has the molecular formula C12H10N2S8 and a molecular weight of 438.76 g/mol. Its IUPAC name is 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
PubChem CID88897448
Molecular FormulaC12H10N2S8
Molecular Weight438.76 g/mol
Exact Mass437.86
IUPAC Name3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESN#CCCSC1=C(S)S/C(=C2\SC(S)=C(SCCC#N)S2)S1
InChIInChI=1S/C12H10N2S8/c13-3-1-5-17-9-7(15)19-11(21-9)12-20-8(16)10(22-12)18-6-2-4-14/h15-16H,1-2,5-6H2/b12-11-
InChIKeyXNMSQFJWMIURRC-QXMHVHEDSA-N
XLogP6.48
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile with MolForge

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Related Compounds

3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile
CID 101100172
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
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-(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-(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
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-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 88897448) is 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is N#CCCSC1=C(S)S/C(=C2\SC(S)=C(SCCC#N)S2)S1.
What is the InChIKey of 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The InChIKey is XNMSQFJWMIURRC-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H10N2S8/c13-3-1-5-17-9-7(15)19-11(21-9)12-20-8(16)10(22-12)18-6-2-4-14/h15-16H,1-2,5-6H2/b12-11-.
What are the key properties of 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 438.76 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 88897448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).