4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile

C18H19NOS — CID 82178368

IUPAC4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
SMILESCc1ccc(OCCCSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19NOS/c1-15-3-9-18(10-4-15)20-11-2-12-21-14-17-7-5-16(13-19)6-8-17/h3-10H,2,11-12,14H2,1H3
InChIKeyCWKFOUOPCPOCGT-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.57
Rot. Bonds7

About 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile

4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile (PubChem CID 82178368) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
PubChem CID82178368
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
SMILESCc1ccc(OCCCSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19NOS/c1-15-3-9-18(10-4-15)20-11-2-12-21-14-17-7-5-16(13-19)6-8-17/h3-10H,2,11-12,14H2,1H3
InChIKeyCWKFOUOPCPOCGT-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(4-methylphenoxy)propylsulfanylmethyl]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

4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
4-(2-propylsulfanylethoxy)benzonitrile
CID 43290089
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-decoxybenzonitrile
CID 19021371
4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile
CID 38629863
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55741154
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile (CID 82178368) is 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile is Cc1ccc(OCCCSCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile?
The InChIKey is CWKFOUOPCPOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-15-3-9-18(10-4-15)20-11-2-12-21-14-17-7-5-16(13-19)6-8-17/h3-10H,2,11-12,14H2,1H3.
What are the key properties of 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile?
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile has a molecular weight of 297.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 82178368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).