2-methoxy-4-methylsulfanylbenzonitrile

C9H9NOS — CID 91881052

IUPAC2-methoxy-4-methylsulfanylbenzonitrile
SMILESCOc1cc(SC)ccc1C#N
InChIInChI=1S/C9H9NOS/c1-11-9-5-8(12-2)4-3-7(9)6-10/h3-5H,1-2H3
InChIKeyMTHNAVYTUBHIRA-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.29
Rot. Bonds2

About 2-methoxy-4-methylsulfanylbenzonitrile

2-methoxy-4-methylsulfanylbenzonitrile (PubChem CID 91881052) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-methoxy-4-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-methoxy-4-methylsulfanylbenzonitrile
PubChem CID91881052
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-methoxy-4-methylsulfanylbenzonitrile
SMILESCOc1cc(SC)ccc1C#N
InChIInChI=1S/C9H9NOS/c1-11-9-5-8(12-2)4-3-7(9)6-10/h3-5H,1-2H3
InChIKeyMTHNAVYTUBHIRA-UHFFFAOYSA-N
XLogP2.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-(4-methylsulfanylphenoxy)benzonitrile
CID 81305970
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
2-methyl-4-methylsulfanylbenzonitrile
CID 59186105
2-methoxy-4-methylsulfanylphenol
CID 11423824
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-methoxy-5-(4-methoxyphenyl)sulfanylbenzonitrile
CID 91876567
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2,4-dimethoxy-3-methylsulfanylbenzonitrile
CID 117298729
4-cyano-3-methoxybenzoyl chloride
CID 45081742
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methylsulfanylbenzonitrile?
The IUPAC name of 2-methoxy-4-methylsulfanylbenzonitrile (CID 91881052) is 2-methoxy-4-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-methoxy-4-methylsulfanylbenzonitrile?
The canonical SMILES for 2-methoxy-4-methylsulfanylbenzonitrile is COc1cc(SC)ccc1C#N.
What is the InChIKey of 2-methoxy-4-methylsulfanylbenzonitrile?
The InChIKey is MTHNAVYTUBHIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-11-9-5-8(12-2)4-3-7(9)6-10/h3-5H,1-2H3.
What are the key properties of 2-methoxy-4-methylsulfanylbenzonitrile?
2-methoxy-4-methylsulfanylbenzonitrile has a molecular weight of 179.24 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylsulfanylbenzonitrile is sourced from PubChem (CID 91881052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).