2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile

C12H15NOS — CID 106791640

IUPAC2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
SMILESCOc1cc(CSC(C)C)ccc1C#N
InChIInChI=1S/C12H15NOS/c1-9(2)15-8-10-4-5-11(7-13)12(6-10)14-3/h4-6,9H,8H2,1-3H3
InChIKeyFRVVFHTUKIQNAJ-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.21
Rot. Bonds4

About 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile

2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile (PubChem CID 106791640) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
PubChem CID106791640
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
SMILESCOc1cc(CSC(C)C)ccc1C#N
InChIInChI=1S/C12H15NOS/c1-9(2)15-8-10-4-5-11(7-13)12(6-10)14-3/h4-6,9H,8H2,1-3H3
InChIKeyFRVVFHTUKIQNAJ-UHFFFAOYSA-N
XLogP3.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791702
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
CID 106788539
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443476
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile (CID 106791640) is 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile is COc1cc(CSC(C)C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is FRVVFHTUKIQNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9(2)15-8-10-4-5-11(7-13)12(6-10)14-3/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile?
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 221.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 106791640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).