3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile

C8H9NS4 — CID 88860452

IUPAC3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile
SMILESC=C1SC(SC)=C(SCCC#N)S1
InChIInChI=1S/C8H9NS4/c1-6-12-7(10-2)8(13-6)11-5-3-4-9/h1,3,5H2,2H3
InChIKeyMLYNJUNEOOIOPO-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.07
Rot. Bonds4

About 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile

3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile (PubChem CID 88860452) has the molecular formula C8H9NS4 and a molecular weight of 247.43 g/mol. Its IUPAC name is 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile
PubChem CID88860452
Molecular FormulaC8H9NS4
Molecular Weight247.43 g/mol
Exact Mass246.96
IUPAC Name3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile
SMILESC=C1SC(SC)=C(SCCC#N)S1
InChIInChI=1S/C8H9NS4/c1-6-12-7(10-2)8(13-6)11-5-3-4-9/h1,3,5H2,2H3
InChIKeyMLYNJUNEOOIOPO-UHFFFAOYSA-N
XLogP4.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile?
The IUPAC name of 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile (CID 88860452) is 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile?
The canonical SMILES for 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile is C=C1SC(SC)=C(SCCC#N)S1.
What is the InChIKey of 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile?
The InChIKey is MLYNJUNEOOIOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS4/c1-6-12-7(10-2)8(13-6)11-5-3-4-9/h1,3,5H2,2H3.
What are the key properties of 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile?
3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile has a molecular weight of 247.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 88860452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).