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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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).