4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile

C12H8N2OS2 — CID 61218934

IUPAC4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSc2nccs2)cc1
InChIInChI=1S/C12H8N2OS2/c13-7-9-1-3-10(4-2-9)11(15)8-17-12-14-5-6-16-12/h1-6H,8H2
InChIKeyBBNDAIKYPOESJK-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.99
Rot. Bonds4

About 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile

4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile (PubChem CID 61218934) has the molecular formula C12H8N2OS2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile
PubChem CID61218934
Molecular FormulaC12H8N2OS2
Molecular Weight260.34 g/mol
Exact Mass260.01
IUPAC Name4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSc2nccs2)cc1
InChIInChI=1S/C12H8N2OS2/c13-7-9-1-3-10(4-2-9)11(15)8-17-12-14-5-6-16-12/h1-6H,8H2
InChIKeyBBNDAIKYPOESJK-UHFFFAOYSA-N
XLogP2.99
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile (CID 61218934) is 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile is N#Cc1ccc(C(=O)CSc2nccs2)cc1.
What is the InChIKey of 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile?
The InChIKey is BBNDAIKYPOESJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS2/c13-7-9-1-3-10(4-2-9)11(15)8-17-12-14-5-6-16-12/h1-6H,8H2.
What are the key properties of 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile?
4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile is sourced from PubChem (CID 61218934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).