3-methylsulfanylpentane-1,3,5-tricarbonitrile

C9H11N3S — CID 146474780

IUPAC3-methylsulfanylpentane-1,3,5-tricarbonitrile
SMILESCSC(C#N)(CCC#N)CCC#N
InChIInChI=1S/C9H11N3S/c1-13-9(8-12,4-2-6-10)5-3-7-11/h2-5H2,1H3
InChIKeyQNUJIMXBNOQNLI-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.22
Rot. Bonds5

About 3-methylsulfanylpentane-1,3,5-tricarbonitrile

3-methylsulfanylpentane-1,3,5-tricarbonitrile (PubChem CID 146474780) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-methylsulfanylpentane-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name3-methylsulfanylpentane-1,3,5-tricarbonitrile
PubChem CID146474780
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name3-methylsulfanylpentane-1,3,5-tricarbonitrile
SMILESCSC(C#N)(CCC#N)CCC#N
InChIInChI=1S/C9H11N3S/c1-13-9(8-12,4-2-6-10)5-3-7-11/h2-5H2,1H3
InChIKeyQNUJIMXBNOQNLI-UHFFFAOYSA-N
XLogP2.22
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpentane-1,3,5-tricarbonitrile?
The IUPAC name of 3-methylsulfanylpentane-1,3,5-tricarbonitrile (CID 146474780) is 3-methylsulfanylpentane-1,3,5-tricarbonitrile.
What is the SMILES notation for 3-methylsulfanylpentane-1,3,5-tricarbonitrile?
The canonical SMILES for 3-methylsulfanylpentane-1,3,5-tricarbonitrile is CSC(C#N)(CCC#N)CCC#N.
What is the InChIKey of 3-methylsulfanylpentane-1,3,5-tricarbonitrile?
The InChIKey is QNUJIMXBNOQNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-13-9(8-12,4-2-6-10)5-3-7-11/h2-5H2,1H3.
What are the key properties of 3-methylsulfanylpentane-1,3,5-tricarbonitrile?
3-methylsulfanylpentane-1,3,5-tricarbonitrile has a molecular weight of 193.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpentane-1,3,5-tricarbonitrile is sourced from PubChem (CID 146474780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).