2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile

C13H12N2S — CID 116889988

IUPAC2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCc1ccc(-c2nc(CC#N)cs2)cc1C
InChIInChI=1S/C13H12N2S/c1-9-3-4-11(7-10(9)2)13-15-12(5-6-14)8-16-13/h3-4,7-8H,5H2,1-2H3
InChIKeyMEDNFPGXBPKZAA-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.49
Rot. Bonds2

About 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile

2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 116889988) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID116889988
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCc1ccc(-c2nc(CC#N)cs2)cc1C
InChIInChI=1S/C13H12N2S/c1-9-3-4-11(7-10(9)2)13-15-12(5-6-14)8-16-13/h3-4,7-8H,5H2,1-2H3
InChIKeyMEDNFPGXBPKZAA-UHFFFAOYSA-N
XLogP3.49
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile (CID 116889988) is 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile is Cc1ccc(-c2nc(CC#N)cs2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is MEDNFPGXBPKZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-9-3-4-11(7-10(9)2)13-15-12(5-6-14)8-16-13/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 116889988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).