ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate

C24H24O2S — CID 174844635

IUPACethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate
SMILESCCOC(=O)C(C)=CS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24O2S/c1-3-26-24(25)20(2)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19H,3H2,1-2H3
InChIKeyYZTZXDLQTJWZQP-UHFFFAOYSA-N
MW376.52 g/mol
LogP6.44
Rot. Bonds6

About ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate

ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate (PubChem CID 174844635) has the molecular formula C24H24O2S and a molecular weight of 376.52 g/mol. Its IUPAC name is ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate
PubChem CID174844635
Molecular FormulaC24H24O2S
Molecular Weight376.52 g/mol
Exact Mass376.15
IUPAC Nameethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate
SMILESCCOC(=O)C(C)=CS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24O2S/c1-3-26-24(25)20(2)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19H,3H2,1-2H3
InChIKeyYZTZXDLQTJWZQP-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate (CID 174844635) is ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate is CCOC(=O)C(C)=CS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate?
The InChIKey is YZTZXDLQTJWZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2S/c1-3-26-24(25)20(2)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate?
ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate has a molecular weight of 376.52 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(triphenyl-λ4-sulfanyl)prop-2-enoate is sourced from PubChem (CID 174844635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).