3-(1,3-thiazol-2-ylsulfanyl)butanenitrile

C7H8N2S2 — CID 61220077

IUPAC3-(1,3-thiazol-2-ylsulfanyl)butanenitrile
SMILESCC(CC#N)Sc1nccs1
InChIInChI=1S/C7H8N2S2/c1-6(2-3-8)11-7-9-4-5-10-7/h4-6H,2H2,1H3
InChIKeyAGSZYIYUUHBYIV-UHFFFAOYSA-N
MW184.29 g/mol
LogP2.54
Rot. Bonds3

About 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile

3-(1,3-thiazol-2-ylsulfanyl)butanenitrile (PubChem CID 61220077) has the molecular formula C7H8N2S2 and a molecular weight of 184.29 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name3-(1,3-thiazol-2-ylsulfanyl)butanenitrile
PubChem CID61220077
Molecular FormulaC7H8N2S2
Molecular Weight184.29 g/mol
Exact Mass184.01
IUPAC Name3-(1,3-thiazol-2-ylsulfanyl)butanenitrile
SMILESCC(CC#N)Sc1nccs1
InChIInChI=1S/C7H8N2S2/c1-6(2-3-8)11-7-9-4-5-10-7/h4-6H,2H2,1H3
InChIKeyAGSZYIYUUHBYIV-UHFFFAOYSA-N
XLogP2.54
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile?
The IUPAC name of 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile (CID 61220077) is 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile.
What is the SMILES notation for 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile?
The canonical SMILES for 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile is CC(CC#N)Sc1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile?
The InChIKey is AGSZYIYUUHBYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S2/c1-6(2-3-8)11-7-9-4-5-10-7/h4-6H,2H2,1H3.
What are the key properties of 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile?
3-(1,3-thiazol-2-ylsulfanyl)butanenitrile has a molecular weight of 184.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-ylsulfanyl)butanenitrile is sourced from PubChem (CID 61220077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).