4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile

C14H12ClNOS — CID 112749374

IUPAC4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1sccc1Cl
InChIInChI=1S/C14H12ClNOS/c1-9-5-11(7-16)6-10(2)14(9)17-8-13-12(15)3-4-18-13/h3-6H,8H2,1-2H3
InChIKeyQLGKBPYEXWVUBZ-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.47
Rot. Bonds3

About 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile

4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile (PubChem CID 112749374) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile
PubChem CID112749374
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1sccc1Cl
InChIInChI=1S/C14H12ClNOS/c1-9-5-11(7-16)6-10(2)14(9)17-8-13-12(15)3-4-18-13/h3-6H,8H2,1-2H3
InChIKeyQLGKBPYEXWVUBZ-UHFFFAOYSA-N
XLogP4.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
4-[(4-chloro-2-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
CID 79245492
4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
CID 65472278
4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65453921
4-[(2-amino-5-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 79582988
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
CID 115649817
4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile
CID 65472708
3,5-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile
CID 82866204
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 4825255

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile (CID 112749374) is 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCc1sccc1Cl.
What is the InChIKey of 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile?
The InChIKey is QLGKBPYEXWVUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-9-5-11(7-16)6-10(2)14(9)17-8-13-12(15)3-4-18-13/h3-6H,8H2,1-2H3.
What are the key properties of 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile?
4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile has a molecular weight of 277.78 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 112749374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).