6-(1,3-thiazolidin-3-yl)hexanenitrile

C9H16N2S — CID 14090991

IUPAC6-(1,3-thiazolidin-3-yl)hexanenitrile
SMILESN#CCCCCCN1CCSC1
InChIInChI=1S/C9H16N2S/c10-5-3-1-2-4-6-11-7-8-12-9-11/h1-4,6-9H2
InChIKeyNRANPQHRLNQQQK-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.08
Rot. Bonds5

About 6-(1,3-thiazolidin-3-yl)hexanenitrile

6-(1,3-thiazolidin-3-yl)hexanenitrile (PubChem CID 14090991) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 6-(1,3-thiazolidin-3-yl)hexanenitrile.

Molecular Properties

Compound Name6-(1,3-thiazolidin-3-yl)hexanenitrile
PubChem CID14090991
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name6-(1,3-thiazolidin-3-yl)hexanenitrile
SMILESN#CCCCCCN1CCSC1
InChIInChI=1S/C9H16N2S/c10-5-3-1-2-4-6-11-7-8-12-9-11/h1-4,6-9H2
InChIKeyNRANPQHRLNQQQK-UHFFFAOYSA-N
XLogP2.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hexyl-1,3-thiazolidine
CID 19891807
3-Hexyl-5-methyl-1,3-thiazolidine
CID 60031908
5-(3-Pyrrolidin-1-ylpropylsulfanyl)pentanenitrile
CID 156225730
2-(1,3-Thiazolidin-3-yl)pentanenitrile
CID 175743883
4-(2-Pyrrolidin-1-ylethylsulfanyl)butanenitrile
CID 82531224
5-[Methyl(2-methylsulfanylethyl)amino]pentanenitrile
CID 112700424
1-(2-Ethylsulfanylethyl)pyrrolidine-2-carbonitrile
CID 116095554
1-(3-Methylsulfanylpropyl)pyrrolidine-2-carbonitrile
CID 116095555
1-(2-Methylsulfanylethyl)pyrrolidine-2-carbonitrile
CID 116095556

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-thiazolidin-3-yl)hexanenitrile?
The IUPAC name of 6-(1,3-thiazolidin-3-yl)hexanenitrile (CID 14090991) is 6-(1,3-thiazolidin-3-yl)hexanenitrile.
What is the SMILES notation for 6-(1,3-thiazolidin-3-yl)hexanenitrile?
The canonical SMILES for 6-(1,3-thiazolidin-3-yl)hexanenitrile is N#CCCCCCN1CCSC1.
What is the InChIKey of 6-(1,3-thiazolidin-3-yl)hexanenitrile?
The InChIKey is NRANPQHRLNQQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c10-5-3-1-2-4-6-11-7-8-12-9-11/h1-4,6-9H2.
What are the key properties of 6-(1,3-thiazolidin-3-yl)hexanenitrile?
6-(1,3-thiazolidin-3-yl)hexanenitrile has a molecular weight of 184.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-thiazolidin-3-yl)hexanenitrile is sourced from PubChem (CID 14090991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).