methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate

C19H17ClO3S — CID 23248187

IUPACmethyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate
SMILESC=C=CC(Sc1ccccc1Cl)(C(=O)OC)c1cccc(OC)c1
InChIInChI=1S/C19H17ClO3S/c1-4-12-19(18(21)23-3,14-8-7-9-15(13-14)22-2)24-17-11-6-5-10-16(17)20/h5-13H,1H2,2-3H3
InChIKeyLOPUUKWUBAKNTE-UHFFFAOYSA-N
MW360.86 g/mol
LogP4.85
Rot. Bonds6

About methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate

methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate (PubChem CID 23248187) has the molecular formula C19H17ClO3S and a molecular weight of 360.86 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate
PubChem CID23248187
Molecular FormulaC19H17ClO3S
Molecular Weight360.86 g/mol
Exact Mass360.06
IUPAC Namemethyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate
SMILESC=C=CC(Sc1ccccc1Cl)(C(=O)OC)c1cccc(OC)c1
InChIInChI=1S/C19H17ClO3S/c1-4-12-19(18(21)23-3,14-8-7-9-15(13-14)22-2)24-17-11-6-5-10-16(17)20/h5-13H,1H2,2-3H3
InChIKeyLOPUUKWUBAKNTE-UHFFFAOYSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Biphenylacetic acid, 4'-chloro-5-methoxy-, methyl ester
CID 40633
3-Biphenylacetic acid, 4'-chloro-5-methoxy-, ethyl ester
CID 43846
2-(2-Chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 118708926
Methyl 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienoate
CID 23248186
Methyl 2-(2-chlorophenyl)sulfanyl-2-(4-methoxyphenyl)penta-3,4-dienoate
CID 23248189
2-[3-[3-(3-Chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803474
S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate
CID 15576548
Methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate
CID 135006437
Methyl 2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enoate
CID 135006440
Methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienoate
CID 135007192
1-(2-Chlorophenyl)sulfanyl-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 104793478
1-(3-Chlorophenyl)sulfanyl-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 104793479

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate?
The IUPAC name of methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate (CID 23248187) is methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate?
The canonical SMILES for methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate is C=C=CC(Sc1ccccc1Cl)(C(=O)OC)c1cccc(OC)c1.
What is the InChIKey of methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate?
The InChIKey is LOPUUKWUBAKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO3S/c1-4-12-19(18(21)23-3,14-8-7-9-15(13-14)22-2)24-17-11-6-5-10-16(17)20/h5-13H,1H2,2-3H3.
What are the key properties of methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate?
methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate has a molecular weight of 360.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate is sourced from PubChem (CID 23248187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).