2,3-bis(sulfanylmethyl)but-2-enedinitrile

C6H6N2S2 — CID 57052277

IUPAC2,3-bis(sulfanylmethyl)but-2-enedinitrile
SMILESN#CC(CS)=C(C#N)CS
InChIInChI=1S/C6H6N2S2/c7-1-5(3-9)6(2-8)4-10/h9-10H,3-4H2
InChIKeyNNIQVPUPNFJQPL-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.19
Rot. Bonds2

About 2,3-bis(sulfanylmethyl)but-2-enedinitrile

2,3-bis(sulfanylmethyl)but-2-enedinitrile (PubChem CID 57052277) has the molecular formula C6H6N2S2 and a molecular weight of 170.26 g/mol. Its IUPAC name is 2,3-bis(sulfanylmethyl)but-2-enedinitrile.

Molecular Properties

Compound Name2,3-bis(sulfanylmethyl)but-2-enedinitrile
PubChem CID57052277
Molecular FormulaC6H6N2S2
Molecular Weight170.26 g/mol
Exact Mass170.00
IUPAC Name2,3-bis(sulfanylmethyl)but-2-enedinitrile
SMILESN#CC(CS)=C(C#N)CS
InChIInChI=1S/C6H6N2S2/c7-1-5(3-9)6(2-8)4-10/h9-10H,3-4H2
InChIKeyNNIQVPUPNFJQPL-UHFFFAOYSA-N
XLogP1.19
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanylmethyl)but-2-enedinitrile?
The IUPAC name of 2,3-bis(sulfanylmethyl)but-2-enedinitrile (CID 57052277) is 2,3-bis(sulfanylmethyl)but-2-enedinitrile.
What is the SMILES notation for 2,3-bis(sulfanylmethyl)but-2-enedinitrile?
The canonical SMILES for 2,3-bis(sulfanylmethyl)but-2-enedinitrile is N#CC(CS)=C(C#N)CS.
What is the InChIKey of 2,3-bis(sulfanylmethyl)but-2-enedinitrile?
The InChIKey is NNIQVPUPNFJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S2/c7-1-5(3-9)6(2-8)4-10/h9-10H,3-4H2.
What are the key properties of 2,3-bis(sulfanylmethyl)but-2-enedinitrile?
2,3-bis(sulfanylmethyl)but-2-enedinitrile has a molecular weight of 170.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanylmethyl)but-2-enedinitrile is sourced from PubChem (CID 57052277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).