1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene

C20H22Cl2O2S — CID 21466145

IUPAC1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene
SMILESCCCc1cc(Sc2ccc(OCC)cc2)ccc1OCC=C(Cl)Cl
InChIInChI=1S/C20H22Cl2O2S/c1-3-5-15-14-18(10-11-19(15)24-13-12-20(21)22)25-17-8-6-16(7-9-17)23-4-2/h6-12,14H,3-5,13H2,1-2H3
InChIKeyCSWHNHOBFYYGPF-UHFFFAOYSA-N
MW397.37 g/mol
LogP6.89
Rot. Bonds9

About 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene

1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene (PubChem CID 21466145) has the molecular formula C20H22Cl2O2S and a molecular weight of 397.37 g/mol. Its IUPAC name is 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene.

Molecular Properties

Compound Name1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene
PubChem CID21466145
Molecular FormulaC20H22Cl2O2S
Molecular Weight397.37 g/mol
Exact Mass396.07
IUPAC Name1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene
SMILESCCCc1cc(Sc2ccc(OCC)cc2)ccc1OCC=C(Cl)Cl
InChIInChI=1S/C20H22Cl2O2S/c1-3-5-15-14-18(10-11-19(15)24-13-12-20(21)22)25-17-8-6-16(7-9-17)23-4-2/h6-12,14H,3-5,13H2,1-2H3
InChIKeyCSWHNHOBFYYGPF-UHFFFAOYSA-N
XLogP6.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene
CID 21466341
2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene
CID 21466215
4-(4-cyclohexylphenoxy)-1-(3,3-dichloroprop-2-enoxy)-2-propylbenzene
CID 21466497
1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene
CID 21466485
1,3-dichloro-5-[3-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]benzene
CID 21466190
4-ethoxy-3-propylbenzonitrile
CID 142917142
4-ethoxy-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 24770219
4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-propylbenzene
CID 21466321
2-[5-chloro-2-(4-ethoxyphenoxy)phenyl]ethanamine
CID 114862746
1-ethoxy-4-methoxysulfanylbenzene
CID 117035958
1-(2,5-diethoxyphenyl)heptan-4-one
CID 83942828
S-(4-ethoxyphenyl)thiohydroxylamine
CID 117033765

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene?
The IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene (CID 21466145) is 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene.
What is the SMILES notation for 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene?
The canonical SMILES for 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene is CCCc1cc(Sc2ccc(OCC)cc2)ccc1OCC=C(Cl)Cl.
What is the InChIKey of 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene?
The InChIKey is CSWHNHOBFYYGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O2S/c1-3-5-15-14-18(10-11-19(15)24-13-12-20(21)22)25-17-8-6-16(7-9-17)23-4-2/h6-12,14H,3-5,13H2,1-2H3.
What are the key properties of 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene?
1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene has a molecular weight of 397.37 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene is sourced from PubChem (CID 21466145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).