2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene

C18H18Cl2O2S — CID 70657643

IUPAC2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
SMILESC=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OC)c(C)c1
InChIInChI=1S/C18H18Cl2O2S/c1-12(10-22-18-6-4-14(19)9-16(18)20)11-23-15-5-7-17(21-3)13(2)8-15/h4-9H,1,10-11H2,2-3H3
InChIKeyCYNCLOHYBBTTSI-UHFFFAOYSA-N
MW369.31 g/mol
LogP6.04
Rot. Bonds7

About 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene

2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene (PubChem CID 70657643) has the molecular formula C18H18Cl2O2S and a molecular weight of 369.31 g/mol. Its IUPAC name is 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene.

Molecular Properties

Compound Name2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
PubChem CID70657643
Molecular FormulaC18H18Cl2O2S
Molecular Weight369.31 g/mol
Exact Mass368.04
IUPAC Name2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
SMILESC=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OC)c(C)c1
InChIInChI=1S/C18H18Cl2O2S/c1-12(10-22-18-6-4-14(19)9-16(18)20)11-23-15-5-7-17(21-3)13(2)8-15/h4-9H,1,10-11H2,2-3H3
InChIKeyCYNCLOHYBBTTSI-UHFFFAOYSA-N
XLogP6.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.31
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657654
2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 22504785
2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol
CID 103073637
4-chloro-1-[2-(chloromethyl)prop-2-enoxy]-2-methylbenzene
CID 103065950
1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
CID 58534144
CID 58534126
CID 58534126
4-chloro-2-methoxy-1-(2-methylprop-2-enoxy)benzene
CID 68967130
ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate
CID 59141105
1,4-dichloro-2-[2-[(2,5-dichlorophenoxy)methyl]prop-2-enoxy]benzene
CID 154157151
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene?
The IUPAC name of 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene (CID 70657643) is 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene.
What is the SMILES notation for 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene?
The canonical SMILES for 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene is C=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OC)c(C)c1.
What is the InChIKey of 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene?
The InChIKey is CYNCLOHYBBTTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O2S/c1-12(10-22-18-6-4-14(19)9-16(18)20)11-23-15-5-7-17(21-3)13(2)8-15/h4-9H,1,10-11H2,2-3H3.
What are the key properties of 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene?
2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene has a molecular weight of 369.31 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene is sourced from PubChem (CID 70657643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).