2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene

C21H24Cl2O2S — CID 21466341

IUPAC2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene
SMILESCCCCc1cc(Sc2ccc(OCC)cc2)ccc1OCC=C(Cl)Cl
InChIInChI=1S/C21H24Cl2O2S/c1-3-5-6-16-15-19(11-12-20(16)25-14-13-21(22)23)26-18-9-7-17(8-10-18)24-4-2/h7-13,15H,3-6,14H2,1-2H3
InChIKeyHTGTYBXPVTZSTH-UHFFFAOYSA-N
MW411.39 g/mol
LogP7.28
Rot. Bonds10

About 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene

2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene (PubChem CID 21466341) has the molecular formula C21H24Cl2O2S and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene.

Molecular Properties

Compound Name2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene
PubChem CID21466341
Molecular FormulaC21H24Cl2O2S
Molecular Weight411.39 g/mol
Exact Mass410.09
IUPAC Name2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene
SMILESCCCCc1cc(Sc2ccc(OCC)cc2)ccc1OCC=C(Cl)Cl
InChIInChI=1S/C21H24Cl2O2S/c1-3-5-6-16-15-19(11-12-20(16)25-14-13-21(22)23)26-18-9-7-17(8-10-18)24-4-2/h7-13,15H,3-6,14H2,1-2H3
InChIKeyHTGTYBXPVTZSTH-UHFFFAOYSA-N
XLogP7.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene?
The IUPAC name of 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene (CID 21466341) is 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene.
What is the SMILES notation for 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene?
The canonical SMILES for 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene is CCCCc1cc(Sc2ccc(OCC)cc2)ccc1OCC=C(Cl)Cl.
What is the InChIKey of 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene?
The InChIKey is HTGTYBXPVTZSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2O2S/c1-3-5-6-16-15-19(11-12-20(16)25-14-13-21(22)23)26-18-9-7-17(8-10-18)24-4-2/h7-13,15H,3-6,14H2,1-2H3.
What are the key properties of 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene?
2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene has a molecular weight of 411.39 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene is sourced from PubChem (CID 21466341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).