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

C13H12N2S2 — CID 106849859

IUPAC2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCCSc1ccc(-c2nc(CC#N)cs2)cc1
InChIInChI=1S/C13H12N2S2/c1-2-16-12-5-3-10(4-6-12)13-15-11(7-8-14)9-17-13/h3-6,9H,2,7H2,1H3
InChIKeyMEFBVVBLPUTFRV-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.99
Rot. Bonds4

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

2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 106849859) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID106849859
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCCSc1ccc(-c2nc(CC#N)cs2)cc1
InChIInChI=1S/C13H12N2S2/c1-2-16-12-5-3-10(4-6-12)13-15-11(7-8-14)9-17-13/h3-6,9H,2,7H2,1H3
InChIKeyMEFBVVBLPUTFRV-UHFFFAOYSA-N
XLogP3.99
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 82380573
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 98022615
2-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 107504553
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 116889988
methyl 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 106847709
[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]hydrazine
CID 116892116
1-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]cyclobutan-1-amine
CID 106850289
3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile
CID 116890055
2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]acetonitrile
CID 116890031
[2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 20983842
2-[2-(6-methoxypyridazin-3-yl)-1,3-thiazol-4-yl]acetonitrile
CID 103375229
2-[2-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 63556167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile (CID 106849859) is 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile is CCSc1ccc(-c2nc(CC#N)cs2)cc1.
What is the InChIKey of 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is MEFBVVBLPUTFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S2/c1-2-16-12-5-3-10(4-6-12)13-15-11(7-8-14)9-17-13/h3-6,9H,2,7H2,1H3.
What are the key properties of 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 260.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 106849859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).