4,4,5-trimethylthiopyran-2-carbonitrile

C9H11NS — CID 14472325

IUPAC4,4,5-trimethylthiopyran-2-carbonitrile
SMILESCC1=CSC(C#N)=CC1(C)C
InChIInChI=1S/C9H11NS/c1-7-6-11-8(5-10)4-9(7,2)3/h4,6H,1-3H3
InChIKeyARHMKEHLKSSDLW-UHFFFAOYSA-N
MW165.26 g/mol
LogP3.07
Rot. Bonds

About 4,4,5-trimethylthiopyran-2-carbonitrile

4,4,5-trimethylthiopyran-2-carbonitrile (PubChem CID 14472325) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 4,4,5-trimethylthiopyran-2-carbonitrile.

Molecular Properties

Compound Name4,4,5-trimethylthiopyran-2-carbonitrile
PubChem CID14472325
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name4,4,5-trimethylthiopyran-2-carbonitrile
SMILESCC1=CSC(C#N)=CC1(C)C
InChIInChI=1S/C9H11NS/c1-7-6-11-8(5-10)4-9(7,2)3/h4,6H,1-3H3
InChIKeyARHMKEHLKSSDLW-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylthiopyran-2-carbonitrile?
The IUPAC name of 4,4,5-trimethylthiopyran-2-carbonitrile (CID 14472325) is 4,4,5-trimethylthiopyran-2-carbonitrile.
What is the SMILES notation for 4,4,5-trimethylthiopyran-2-carbonitrile?
The canonical SMILES for 4,4,5-trimethylthiopyran-2-carbonitrile is CC1=CSC(C#N)=CC1(C)C.
What is the InChIKey of 4,4,5-trimethylthiopyran-2-carbonitrile?
The InChIKey is ARHMKEHLKSSDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-7-6-11-8(5-10)4-9(7,2)3/h4,6H,1-3H3.
What are the key properties of 4,4,5-trimethylthiopyran-2-carbonitrile?
4,4,5-trimethylthiopyran-2-carbonitrile has a molecular weight of 165.26 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylthiopyran-2-carbonitrile is sourced from PubChem (CID 14472325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).