4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene

C18H19ClO2S — CID 70657653

IUPAC4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OC)c(C)c1
InChIInChI=1S/C18H19ClO2S/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17/h4-10H,1,11-12H2,2-3H3
InChIKeyYQQOYEXKRXZEEX-UHFFFAOYSA-N
MW334.87 g/mol
LogP5.38
Rot. Bonds7

About 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene

4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene (PubChem CID 70657653) has the molecular formula C18H19ClO2S and a molecular weight of 334.87 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene
PubChem CID70657653
Molecular FormulaC18H19ClO2S
Molecular Weight334.87 g/mol
Exact Mass334.08
IUPAC Name4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OC)c(C)c1
InChIInChI=1S/C18H19ClO2S/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17/h4-10H,1,11-12H2,2-3H3
InChIKeyYQQOYEXKRXZEEX-UHFFFAOYSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.87
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene?
The IUPAC name of 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene (CID 70657653) is 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene is C=C(COc1ccc(Cl)cc1)CSc1ccc(OC)c(C)c1.
What is the InChIKey of 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene?
The InChIKey is YQQOYEXKRXZEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17/h4-10H,1,11-12H2,2-3H3.
What are the key properties of 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene?
4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene has a molecular weight of 334.87 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene is sourced from PubChem (CID 70657653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).