3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C14H10N2S5 — CID 139081268

IUPAC3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESN#CCCSC1=CS/C(=C2/SC=C(c3ccncc3)S2)S1
InChIInChI=1S/C14H10N2S5/c15-4-1-7-17-12-9-19-14(21-12)13-18-8-11(20-13)10-2-5-16-6-3-10/h2-3,5-6,8-9H,1,7H2/b14-13+
InChIKeySURZIDCKINTIHV-BUHFOSPRSA-N
MW366.58 g/mol
LogP5.91
Rot. Bonds4

About 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 139081268) has the molecular formula C14H10N2S5 and a molecular weight of 366.58 g/mol. Its IUPAC name is 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
PubChem CID139081268
Molecular FormulaC14H10N2S5
Molecular Weight366.58 g/mol
Exact Mass365.94
IUPAC Name3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESN#CCCSC1=CS/C(=C2/SC=C(c3ccncc3)S2)S1
InChIInChI=1S/C14H10N2S5/c15-4-1-7-17-12-9-19-14(21-12)13-18-8-11(20-13)10-2-5-16-6-3-10/h2-3,5-6,8-9H,1,7H2/b14-13+
InChIKeySURZIDCKINTIHV-BUHFOSPRSA-N
XLogP5.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.58
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101253026
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 72587283
3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile
CID 17168771
2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 10883227
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-[[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-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile
CID 130695644
3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile
CID 101100172
3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
CID 106922507
3-(5-phenylthiadiazol-4-yl)sulfanylpropanenitrile
CID 14294227
bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine
CID 139075598

Frequently Asked Questions

What is the IUPAC name of 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 139081268) is 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is N#CCCSC1=CS/C(=C2/SC=C(c3ccncc3)S2)S1.
What is the InChIKey of 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The InChIKey is SURZIDCKINTIHV-BUHFOSPRSA-N. The full InChI is InChI=1S/C14H10N2S5/c15-4-1-7-17-12-9-19-14(21-12)13-18-8-11(20-13)10-2-5-16-6-3-10/h2-3,5-6,8-9H,1,7H2/b14-13+.
What are the key properties of 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 366.58 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 139081268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).