2,2-bis(methylsulfanyl)propanedinitrile

C5H6N2S2 — CID 14508499

IUPAC2,2-bis(methylsulfanyl)propanedinitrile
SMILESCSC(C#N)(C#N)SC
InChIInChI=1S/C5H6N2S2/c1-8-5(3-6,4-7)9-2/h1-2H3
InChIKeyTYEPNUIOPNDVER-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.46
Rot. Bonds2

About 2,2-bis(methylsulfanyl)propanedinitrile

2,2-bis(methylsulfanyl)propanedinitrile (PubChem CID 14508499) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 2,2-bis(methylsulfanyl)propanedinitrile.

Molecular Properties

Compound Name2,2-bis(methylsulfanyl)propanedinitrile
PubChem CID14508499
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name2,2-bis(methylsulfanyl)propanedinitrile
SMILESCSC(C#N)(C#N)SC
InChIInChI=1S/C5H6N2S2/c1-8-5(3-6,4-7)9-2/h1-2H3
InChIKeyTYEPNUIOPNDVER-UHFFFAOYSA-N
XLogP1.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.46
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 2,2-bis(methylsulfanyl)propanedinitrile?
The IUPAC name of 2,2-bis(methylsulfanyl)propanedinitrile (CID 14508499) is 2,2-bis(methylsulfanyl)propanedinitrile.
What is the SMILES notation for 2,2-bis(methylsulfanyl)propanedinitrile?
The canonical SMILES for 2,2-bis(methylsulfanyl)propanedinitrile is CSC(C#N)(C#N)SC.
What is the InChIKey of 2,2-bis(methylsulfanyl)propanedinitrile?
The InChIKey is TYEPNUIOPNDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c1-8-5(3-6,4-7)9-2/h1-2H3.
What are the key properties of 2,2-bis(methylsulfanyl)propanedinitrile?
2,2-bis(methylsulfanyl)propanedinitrile has a molecular weight of 158.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylsulfanyl)propanedinitrile is sourced from PubChem (CID 14508499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).