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

Analyze 3-methylsulfanylpentane-1,3,5-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpentanedinitrile
CID 19809777
4,4-dimethylpentanenitrile
CID 12656145
2-hydroxy-2-methylpentanedinitrile
CID 23346026
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
S-methyl (2S)-2,4-dicyano-2-methylbutanethioate
CID 102588438
5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile
CID 103702172
4-methoxy-4-methylpentanenitrile
CID 89129728
2-fluoro-2-(trifluoromethyl)pentanedinitrile
CID 102279394
4,4,6-trimethylhept-6-enenitrile
CID 163774167
2,2-bis(methylsulfanyl)propanedinitrile
CID 14508499
2-methyl-2-methylsulfanylpropanenitrile;2-methylsulfanylacetonitrile
CID 161421449
4,4-difluoroheptanenitrile
CID 116840828

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).