2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile

C13H12N2OS2 — CID 60552991

IUPAC2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCSc2nccs2)cc1
InChIInChI=1S/C13H12N2OS2/c14-6-5-11-1-3-12(4-2-11)16-8-10-18-13-15-7-9-17-13/h1-4,7,9H,5,8,10H2
InChIKeyIBKKMBGSOBYWTC-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.38
Rot. Bonds6

About 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile

2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile (PubChem CID 60552991) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile
PubChem CID60552991
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCSc2nccs2)cc1
InChIInChI=1S/C13H12N2OS2/c14-6-5-11-1-3-12(4-2-11)16-8-10-18-13-15-7-9-17-13/h1-4,7,9H,5,8,10H2
InChIKeyIBKKMBGSOBYWTC-UHFFFAOYSA-N
XLogP3.38
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile (CID 60552991) is 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile is N#CCc1ccc(OCCSc2nccs2)cc1.
What is the InChIKey of 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile?
The InChIKey is IBKKMBGSOBYWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c14-6-5-11-1-3-12(4-2-11)16-8-10-18-13-15-7-9-17-13/h1-4,7,9H,5,8,10H2.
What are the key properties of 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile?
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile has a molecular weight of 276.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 60552991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).