4-(1,3-thiazol-3-ium-3-yl)butanenitrile

C7H9N2S+ — CID 54543815

IUPAC4-(1,3-thiazol-3-ium-3-yl)butanenitrile
SMILESN#CCCC[n+]1ccsc1
InChIInChI=1S/C7H9N2S/c8-3-1-2-4-9-5-6-10-7-9/h5-7H,1-2,4H2/q+1
InChIKeyZFDJIPKRXIYHAT-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.34
Rot. Bonds3

About 4-(1,3-thiazol-3-ium-3-yl)butanenitrile

4-(1,3-thiazol-3-ium-3-yl)butanenitrile (PubChem CID 54543815) has the molecular formula C7H9N2S+ and a molecular weight of 153.23 g/mol. Its IUPAC name is 4-(1,3-thiazol-3-ium-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(1,3-thiazol-3-ium-3-yl)butanenitrile
PubChem CID54543815
Molecular FormulaC7H9N2S+
Molecular Weight153.23 g/mol
Exact Mass153.05
IUPAC Name4-(1,3-thiazol-3-ium-3-yl)butanenitrile
SMILESN#CCCC[n+]1ccsc1
InChIInChI=1S/C7H9N2S/c8-3-1-2-4-9-5-6-10-7-9/h5-7H,1-2,4H2/q+1
InChIKeyZFDJIPKRXIYHAT-UHFFFAOYSA-N
XLogP1.34
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-3-ium-3-yl)butanenitrile?
The IUPAC name of 4-(1,3-thiazol-3-ium-3-yl)butanenitrile (CID 54543815) is 4-(1,3-thiazol-3-ium-3-yl)butanenitrile.
What is the SMILES notation for 4-(1,3-thiazol-3-ium-3-yl)butanenitrile?
The canonical SMILES for 4-(1,3-thiazol-3-ium-3-yl)butanenitrile is N#CCCC[n+]1ccsc1.
What is the InChIKey of 4-(1,3-thiazol-3-ium-3-yl)butanenitrile?
The InChIKey is ZFDJIPKRXIYHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2S/c8-3-1-2-4-9-5-6-10-7-9/h5-7H,1-2,4H2/q+1.
What are the key properties of 4-(1,3-thiazol-3-ium-3-yl)butanenitrile?
4-(1,3-thiazol-3-ium-3-yl)butanenitrile has a molecular weight of 153.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-3-ium-3-yl)butanenitrile is sourced from PubChem (CID 54543815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).