2-(2,2-dimethylthian-4-ylidene)propanedinitrile

C10H12N2S — CID 3808134

IUPAC2-(2,2-dimethylthian-4-ylidene)propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)CCS1
InChIInChI=1S/C10H12N2S/c1-10(2)5-8(3-4-13-10)9(6-11)7-12/h3-5H2,1-2H3
InChIKeyPLMCFEWYJYJFEI-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.64
Rot. Bonds

About 2-(2,2-dimethylthian-4-ylidene)propanedinitrile

2-(2,2-dimethylthian-4-ylidene)propanedinitrile (PubChem CID 3808134) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-(2,2-dimethylthian-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,2-dimethylthian-4-ylidene)propanedinitrile
PubChem CID3808134
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-(2,2-dimethylthian-4-ylidene)propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)CCS1
InChIInChI=1S/C10H12N2S/c1-10(2)5-8(3-4-13-10)9(6-11)7-12/h3-5H2,1-2H3
InChIKeyPLMCFEWYJYJFEI-UHFFFAOYSA-N
XLogP2.64
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2-dimethylthian-4-ylidene)propanedinitrile?
The IUPAC name of 2-(2,2-dimethylthian-4-ylidene)propanedinitrile (CID 3808134) is 2-(2,2-dimethylthian-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,2-dimethylthian-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,2-dimethylthian-4-ylidene)propanedinitrile is CC1(C)CC(=C(C#N)C#N)CCS1.
What is the InChIKey of 2-(2,2-dimethylthian-4-ylidene)propanedinitrile?
The InChIKey is PLMCFEWYJYJFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-10(2)5-8(3-4-13-10)9(6-11)7-12/h3-5H2,1-2H3.
What are the key properties of 2-(2,2-dimethylthian-4-ylidene)propanedinitrile?
2-(2,2-dimethylthian-4-ylidene)propanedinitrile has a molecular weight of 192.29 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylthian-4-ylidene)propanedinitrile is sourced from PubChem (CID 3808134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).