2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile

C9H6N2S2 — CID 2740389

IUPAC2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile
SMILESCSc1ccc(C=C(C#N)C#N)s1
InChIInChI=1S/C9H6N2S2/c1-12-9-3-2-8(13-9)4-7(5-10)6-11/h2-4H,1H3
InChIKeyBUXGKRDRBIGSFW-UHFFFAOYSA-N
MW206.30 g/mol
LogP2.90
Rot. Bonds2

About 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile

2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile (PubChem CID 2740389) has the molecular formula C9H6N2S2 and a molecular weight of 206.30 g/mol. Its IUPAC name is 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile
PubChem CID2740389
Molecular FormulaC9H6N2S2
Molecular Weight206.30 g/mol
Exact Mass206.00
IUPAC Name2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile
SMILESCSc1ccc(C=C(C#N)C#N)s1
InChIInChI=1S/C9H6N2S2/c1-12-9-3-2-8(13-9)4-7(5-10)6-11/h2-4H,1H3
InChIKeyBUXGKRDRBIGSFW-UHFFFAOYSA-N
XLogP2.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile (CID 2740389) is 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile is CSc1ccc(C=C(C#N)C#N)s1.
What is the InChIKey of 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile?
The InChIKey is BUXGKRDRBIGSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S2/c1-12-9-3-2-8(13-9)4-7(5-10)6-11/h2-4H,1H3.
What are the key properties of 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile?
2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile has a molecular weight of 206.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanylthiophen-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 2740389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).