methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate

C19H20O3S — CID 135006437

IUPACmethyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OC)c1cccc(OC)c1
InChIInChI=1S/C19H20O3S/c1-4-13-19(18(20)22-3,23-17-11-6-5-7-12-17)15-9-8-10-16(14-15)21-2/h4-12,14H,1,13H2,2-3H3
InChIKeyULBOBFQKZZFCQJ-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.43
Rot. Bonds7

About methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate

methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate (PubChem CID 135006437) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate
PubChem CID135006437
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Namemethyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OC)c1cccc(OC)c1
InChIInChI=1S/C19H20O3S/c1-4-13-19(18(20)22-3,23-17-11-6-5-7-12-17)15-9-8-10-16(14-15)21-2/h4-12,14H,1,13H2,2-3H3
InChIKeyULBOBFQKZZFCQJ-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate?
The IUPAC name of methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate (CID 135006437) is methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate.
What is the SMILES notation for methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate?
The canonical SMILES for methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate is C=CCC(Sc1ccccc1)(C(=O)OC)c1cccc(OC)c1.
What is the InChIKey of methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate?
The InChIKey is ULBOBFQKZZFCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-4-13-19(18(20)22-3,23-17-11-6-5-7-12-17)15-9-8-10-16(14-15)21-2/h4-12,14H,1,13H2,2-3H3.
What are the key properties of methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate?
methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate has a molecular weight of 328.43 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxyphenyl)-2-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 135006437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).