2-(4,4-dimethylthian-3-ylidene)propanedinitrile

C10H12N2S — CID 130557466

IUPAC2-(4,4-dimethylthian-3-ylidene)propanedinitrile
SMILESCC1(C)CCSCC1=C(C#N)C#N
InChIInChI=1S/C10H12N2S/c1-10(2)3-4-13-7-9(10)8(5-11)6-12/h3-4,7H2,1-2H3
InChIKeyRHAQWELYQXVFHH-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.49
Rot. Bonds

About 2-(4,4-dimethylthian-3-ylidene)propanedinitrile

2-(4,4-dimethylthian-3-ylidene)propanedinitrile (PubChem CID 130557466) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-(4,4-dimethylthian-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4,4-dimethylthian-3-ylidene)propanedinitrile
PubChem CID130557466
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-(4,4-dimethylthian-3-ylidene)propanedinitrile
SMILESCC1(C)CCSCC1=C(C#N)C#N
InChIInChI=1S/C10H12N2S/c1-10(2)3-4-13-7-9(10)8(5-11)6-12/h3-4,7H2,1-2H3
InChIKeyRHAQWELYQXVFHH-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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-(4,4-dimethylthian-3-ylidene)propanedinitrile?
The IUPAC name of 2-(4,4-dimethylthian-3-ylidene)propanedinitrile (CID 130557466) is 2-(4,4-dimethylthian-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4,4-dimethylthian-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(4,4-dimethylthian-3-ylidene)propanedinitrile is CC1(C)CCSCC1=C(C#N)C#N.
What is the InChIKey of 2-(4,4-dimethylthian-3-ylidene)propanedinitrile?
The InChIKey is RHAQWELYQXVFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-10(2)3-4-13-7-9(10)8(5-11)6-12/h3-4,7H2,1-2H3.
What are the key properties of 2-(4,4-dimethylthian-3-ylidene)propanedinitrile?
2-(4,4-dimethylthian-3-ylidene)propanedinitrile has a molecular weight of 192.29 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylthian-3-ylidene)propanedinitrile is sourced from PubChem (CID 130557466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).