1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene

C21H22ClF3O2S — CID 58534144

IUPAC1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
SMILESC=C(COc1ccc(Cl)c(C(F)(F)F)c1)CSc1ccc(OCCC)c(C)c1
InChIInChI=1S/C21H22ClF3O2S/c1-4-9-26-20-8-6-17(10-15(20)3)28-13-14(2)12-27-16-5-7-19(22)18(11-16)21(23,24)25/h5-8,10-11H,2,4,9,12-13H2,1,3H3
InChIKeyULXIIIMILWCYAM-UHFFFAOYSA-N
MW430.92 g/mol
LogP7.18
Rot. Bonds9

About 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene

1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene (PubChem CID 58534144) has the molecular formula C21H22ClF3O2S and a molecular weight of 430.92 g/mol. Its IUPAC name is 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
PubChem CID58534144
Molecular FormulaC21H22ClF3O2S
Molecular Weight430.92 g/mol
Exact Mass430.10
IUPAC Name1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
SMILESC=C(COc1ccc(Cl)c(C(F)(F)F)c1)CSc1ccc(OCCC)c(C)c1
InChIInChI=1S/C21H22ClF3O2S/c1-4-9-26-20-8-6-17(10-15(20)3)28-13-14(2)12-27-16-5-7-19(22)18(11-16)21(23,24)25/h5-8,10-11H,2,4,9,12-13H2,1,3H3
InChIKeyULXIIIMILWCYAM-UHFFFAOYSA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 57.18
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
carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene
CID 162171891
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499
1-methoxy-2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]benzene
CID 70657639
2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657643
CID 58534098
CID 58534098
CID 58534126
CID 58534126
2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid
CID 166364773
2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22280076
ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate
CID 59141105
1-chloro-4-ethylsulfanyl-2-(trifluoromethyl)benzene
CID 91876352
2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol
CID 165010851

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene (CID 58534144) is 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene is C=C(COc1ccc(Cl)c(C(F)(F)F)c1)CSc1ccc(OCCC)c(C)c1.
What is the InChIKey of 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene?
The InChIKey is ULXIIIMILWCYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3O2S/c1-4-9-26-20-8-6-17(10-15(20)3)28-13-14(2)12-27-16-5-7-19(22)18(11-16)21(23,24)25/h5-8,10-11H,2,4,9,12-13H2,1,3H3.
What are the key properties of 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene?
1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene has a molecular weight of 430.92 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 58534144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).