2-(thian-2-ylidene)propanedinitrile

C8H8N2S — CID 174185387

IUPAC2-(thian-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCCCS1
InChIInChI=1S/C8H8N2S/c9-5-7(6-10)8-3-1-2-4-11-8/h1-4H2
InChIKeyHNEGTSZZCMHDJQ-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.20
Rot. Bonds

About 2-(thian-2-ylidene)propanedinitrile

2-(thian-2-ylidene)propanedinitrile (PubChem CID 174185387) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(thian-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(thian-2-ylidene)propanedinitrile
PubChem CID174185387
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name2-(thian-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCCCS1
InChIInChI=1S/C8H8N2S/c9-5-7(6-10)8-3-1-2-4-11-8/h1-4H2
InChIKeyHNEGTSZZCMHDJQ-UHFFFAOYSA-N
XLogP2.20
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.20
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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Related Compounds

4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile
CID 13308370
(Thian-4-ylidene)propanedinitrile
CID 53418403
2-Ethyl-2,3-dihydrothiophene-4,5-dicarbonitrile
CID 70653477
(2,2-dimethyltetrahydro-4H-thiopyran-4-ylidene)propanedinitrile
CID 3808134
3,4-Dimethyl-2,5-dihydrothiopyran-6,6-dicarbonitrile
CID 12709181
(2Z)-2-(thian-3-ylidene)acetonitrile
CID 62873330
[3-(Ethylsulfanyl)cyclohexylidene]propanedinitrile
CID 71383664
2-(Thian-3-ylidene)acetonitrile
CID 76951073
2-[4-(Thian-4-ylidene)cyclohexylidene]propanedinitrile
CID 101046552
2-(5-Methylthiolan-3-ylidene)propanedinitrile
CID 130557396
2-(4,4-Dimethylthian-3-ylidene)propanedinitrile
CID 130557466

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylidene)propanedinitrile?
The IUPAC name of 2-(thian-2-ylidene)propanedinitrile (CID 174185387) is 2-(thian-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(thian-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(thian-2-ylidene)propanedinitrile is N#CC(C#N)=C1CCCCS1.
What is the InChIKey of 2-(thian-2-ylidene)propanedinitrile?
The InChIKey is HNEGTSZZCMHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c9-5-7(6-10)8-3-1-2-4-11-8/h1-4H2.
What are the key properties of 2-(thian-2-ylidene)propanedinitrile?
2-(thian-2-ylidene)propanedinitrile has a molecular weight of 164.23 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylidene)propanedinitrile is sourced from PubChem (CID 174185387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).