4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile

C8H11NS — CID 13308370

IUPAC4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile
SMILESCC1=C(C)CC(C#N)SC1
InChIInChI=1S/C8H11NS/c1-6-3-8(4-9)10-5-7(6)2/h8H,3,5H2,1-2H3
InChIKeyAMZPIHBHKREZRY-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.35
Rot. Bonds

About 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile

4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile (PubChem CID 13308370) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile
PubChem CID13308370
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile
SMILESCC1=C(C)CC(C#N)SC1
InChIInChI=1S/C8H11NS/c1-6-3-8(4-9)10-5-7(6)2/h8H,3,5H2,1-2H3
InChIKeyAMZPIHBHKREZRY-UHFFFAOYSA-N
XLogP2.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile?
The IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile (CID 13308370) is 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile?
The canonical SMILES for 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile is CC1=C(C)CC(C#N)SC1.
What is the InChIKey of 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile?
The InChIKey is AMZPIHBHKREZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-3-8(4-9)10-5-7(6)2/h8H,3,5H2,1-2H3.
What are the key properties of 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile?
4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile has a molecular weight of 153.25 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carbonitrile is sourced from PubChem (CID 13308370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).