methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate

C16H18F2O4S — CID 146167282

IUPACmethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate
SMILESC=CCC(SC(F)(F)C(=O)OCC)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H18F2O4S/c1-4-11-15(13(19)21-3,12-9-7-6-8-10-12)23-16(17,18)14(20)22-5-2/h4,6-10H,1,5,11H2,2-3H3
InChIKeyIDFGBDGIOWJFFA-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.52
Rot. Bonds8

About methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate

methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate (PubChem CID 146167282) has the molecular formula C16H18F2O4S and a molecular weight of 344.38 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate
PubChem CID146167282
Molecular FormulaC16H18F2O4S
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Namemethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate
SMILESC=CCC(SC(F)(F)C(=O)OCC)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H18F2O4S/c1-4-11-15(13(19)21-3,12-9-7-6-8-10-12)23-16(17,18)14(20)22-5-2/h4,6-10H,1,5,11H2,2-3H3
InChIKeyIDFGBDGIOWJFFA-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Octyl phenylacetate
CID 61050
Rhodinyl phenylacetate
CID 23623724
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Mls003107273
CID 320212
Thiospasmin
CID 71525
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860
Benzeneacetic acid, nonyl ester
CID 562667
Rhodinyl phenyl acetate
CID 61521
Hydratropic acid, butyl ester
CID 13547482
Butyric acid, 2-phenyl-, butyl ester
CID 321404
2-(4-(2-Ethoxy-1,1-difluoro-2-oxoethyl)phenyl)acetic acid
CID 125484907
Hydratropic acid, octyl ester
CID 14926553

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate?
The IUPAC name of methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate (CID 146167282) is methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate?
The canonical SMILES for methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate is C=CCC(SC(F)(F)C(=O)OCC)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate?
The InChIKey is IDFGBDGIOWJFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O4S/c1-4-11-15(13(19)21-3,12-9-7-6-8-10-12)23-16(17,18)14(20)22-5-2/h4,6-10H,1,5,11H2,2-3H3.
What are the key properties of methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate?
methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate has a molecular weight of 344.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate is sourced from PubChem (CID 146167282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).