2-[bis(methylsulfanyl)methyl]propanedinitrile

C6H8N2S2 — CID 20666572

IUPAC2-[bis(methylsulfanyl)methyl]propanedinitrile
SMILESCSC(SC)C(C#N)C#N
InChIInChI=1S/C6H8N2S2/c1-9-6(10-2)5(3-7)4-8/h5-6H,1-2H3
InChIKeyJEKHAWMZWGHXND-UHFFFAOYSA-N
MW172.28 g/mol
LogP1.70
Rot. Bonds3

About 2-[bis(methylsulfanyl)methyl]propanedinitrile

2-[bis(methylsulfanyl)methyl]propanedinitrile (PubChem CID 20666572) has the molecular formula C6H8N2S2 and a molecular weight of 172.28 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methyl]propanedinitrile
PubChem CID20666572
Molecular FormulaC6H8N2S2
Molecular Weight172.28 g/mol
Exact Mass172.01
IUPAC Name2-[bis(methylsulfanyl)methyl]propanedinitrile
SMILESCSC(SC)C(C#N)C#N
InChIInChI=1S/C6H8N2S2/c1-9-6(10-2)5(3-7)4-8/h5-6H,1-2H3
InChIKeyJEKHAWMZWGHXND-UHFFFAOYSA-N
XLogP1.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methyl]propanedinitrile?
The IUPAC name of 2-[bis(methylsulfanyl)methyl]propanedinitrile (CID 20666572) is 2-[bis(methylsulfanyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[bis(methylsulfanyl)methyl]propanedinitrile?
The canonical SMILES for 2-[bis(methylsulfanyl)methyl]propanedinitrile is CSC(SC)C(C#N)C#N.
What is the InChIKey of 2-[bis(methylsulfanyl)methyl]propanedinitrile?
The InChIKey is JEKHAWMZWGHXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S2/c1-9-6(10-2)5(3-7)4-8/h5-6H,1-2H3.
What are the key properties of 2-[bis(methylsulfanyl)methyl]propanedinitrile?
2-[bis(methylsulfanyl)methyl]propanedinitrile has a molecular weight of 172.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methyl]propanedinitrile is sourced from PubChem (CID 20666572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).