[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate

C18H17ClO3S — CID 58961721

IUPAC[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(Cl)cc1)CSc1ccccc1
InChIInChI=1S/C18H17ClO3S/c1-2-18(20)22-16(13-23-17-6-4-3-5-7-17)12-21-15-10-8-14(19)9-11-15/h2-11,16H,1,12-13H2
InChIKeyFLAXZCSAJHEAOB-UHFFFAOYSA-N
MW348.85 g/mol
LogP4.61
Rot. Bonds8

About [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate

[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate (PubChem CID 58961721) has the molecular formula C18H17ClO3S and a molecular weight of 348.85 g/mol. Its IUPAC name is [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
PubChem CID58961721
Molecular FormulaC18H17ClO3S
Molecular Weight348.85 g/mol
Exact Mass348.06
IUPAC Name[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(Cl)cc1)CSc1ccccc1
InChIInChI=1S/C18H17ClO3S/c1-2-18(20)22-16(13-23-17-6-4-3-5-7-17)12-21-15-10-8-14(19)9-11-15/h2-11,16H,1,12-13H2
InChIKeyFLAXZCSAJHEAOB-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 23389656
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995
[1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 23389637
(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914348
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389959
[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
CID 118671524
(Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914319
(E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389930
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159166043

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate?
The IUPAC name of [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate (CID 58961721) is [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccc(Cl)cc1)CSc1ccccc1.
What is the InChIKey of [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate?
The InChIKey is FLAXZCSAJHEAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3S/c1-2-18(20)22-16(13-23-17-6-4-3-5-7-17)12-21-15-10-8-14(19)9-11-15/h2-11,16H,1,12-13H2.
What are the key properties of [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate?
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate has a molecular weight of 348.85 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate is sourced from PubChem (CID 58961721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).