methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate

C19H18O3S — CID 135006507

IUPACmethyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate
SMILESC=C=CC(Sc1cccc(OC)c1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C19H18O3S/c1-4-13-19(18(20)22-3,15-9-6-5-7-10-15)23-17-12-8-11-16(14-17)21-2/h5-14H,1H2,2-3H3
InChIKeyHPTXTOOUSGMTKX-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.20
Rot. Bonds6

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

methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate (PubChem CID 135006507) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate
PubChem CID135006507
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Namemethyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate
SMILESC=C=CC(Sc1cccc(OC)c1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C19H18O3S/c1-4-13-19(18(20)22-3,15-9-6-5-7-10-15)23-17-12-8-11-16(14-17)21-2/h5-14H,1H2,2-3H3
InChIKeyHPTXTOOUSGMTKX-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate?
The IUPAC name of methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate (CID 135006507) is methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate.
What is the SMILES notation for methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate?
The canonical SMILES for methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate is C=C=CC(Sc1cccc(OC)c1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate?
The InChIKey is HPTXTOOUSGMTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-4-13-19(18(20)22-3,15-9-6-5-7-10-15)23-17-12-8-11-16(14-17)21-2/h5-14H,1H2,2-3H3.
What are the key properties of methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate?
methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate has a molecular weight of 326.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate is sourced from PubChem (CID 135006507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).