2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile

C14H8N4S8 — CID 101098305

IUPAC2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile
SMILESN#CCSC1=C(SCC#N)SC(=C2SC(SCC#N)=C(SCC#N)S2)S1
InChIInChI=1S/C14H8N4S8/c15-1-5-19-9-10(20-6-2-16)24-13(23-9)14-25-11(21-7-3-17)12(26-14)22-8-4-18/h5-8H2
InChIKeyGISHDVGSXUONAL-UHFFFAOYSA-N
MW488.78 g/mol
LogP6.35
Rot. Bonds8

About 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile

2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile (PubChem CID 101098305) has the molecular formula C14H8N4S8 and a molecular weight of 488.78 g/mol. Its IUPAC name is 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile
PubChem CID101098305
Molecular FormulaC14H8N4S8
Molecular Weight488.78 g/mol
Exact Mass487.85
IUPAC Name2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile
SMILESN#CCSC1=C(SCC#N)SC(=C2SC(SCC#N)=C(SCC#N)S2)S1
InChIInChI=1S/C14H8N4S8/c15-1-5-19-9-10(20-6-2-16)24-13(23-9)14-25-11(21-7-3-17)12(26-14)22-8-4-18/h5-8H2
InChIKeyGISHDVGSXUONAL-UHFFFAOYSA-N
XLogP6.35
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.78
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile (CID 101098305) is 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile is N#CCSC1=C(SCC#N)SC(=C2SC(SCC#N)=C(SCC#N)S2)S1.
What is the InChIKey of 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile?
The InChIKey is GISHDVGSXUONAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4S8/c15-1-5-19-9-10(20-6-2-16)24-13(23-9)14-25-11(21-7-3-17)12(26-14)22-8-4-18/h5-8H2.
What are the key properties of 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile?
2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile has a molecular weight of 488.78 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4,5-bis(cyanomethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(cyanomethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 101098305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).