methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate

C18H15ClO2S — CID 135007025

IUPACmethyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate
SMILESC=C=CC(Sc1ccccc1)(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h4-13H,1H2,2H3
InChIKeyPNLDDTNYQWMMSS-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.84
Rot. Bonds5

About methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate

methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate (PubChem CID 135007025) has the molecular formula C18H15ClO2S and a molecular weight of 330.84 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate
PubChem CID135007025
Molecular FormulaC18H15ClO2S
Molecular Weight330.84 g/mol
Exact Mass330.05
IUPAC Namemethyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate
SMILESC=C=CC(Sc1ccccc1)(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h4-13H,1H2,2H3
InChIKeyPNLDDTNYQWMMSS-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl bis(p-chlorophenyl)acetate
CID 346996
Ethyl alpha-butyl-alpha-(4-chlorophenyl)benzenepropanoate
CID 17938
(E)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 71717010
3-(4-Chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 10520758
Sodium 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenyl)sulfanylpropanoate
CID 44362960
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Methyl 1-(4-chlorophenyl)cyclohexanecarboxylate
CID 22722153
Methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate
CID 15612084
Methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate
CID 15612088
2-[4-[3-(4-Chlorophenyl)sulfanylpropyl]phenyl]acetic acid
CID 15612089
Methyl 2-[4-[3-[(4-chlorophenyl)methylsulfanyl]propyl]phenyl]acetate
CID 20134771
Methyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetate
CID 20134777

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate (CID 135007025) is methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate is C=C=CC(Sc1ccccc1)(C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate?
The InChIKey is PNLDDTNYQWMMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h4-13H,1H2,2H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate?
methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate has a molecular weight of 330.84 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate is sourced from PubChem (CID 135007025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).