ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate

C14H16O3S — CID 71426664

IUPACethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)CSc1ccccc1C=O
InChIInChI=1S/C14H16O3S/c1-3-17-14(16)8-11(2)10-18-13-7-5-4-6-12(13)9-15/h4-9H,3,10H2,1-2H3
InChIKeyXPYFDFQIBNTMTJ-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate

ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate (PubChem CID 71426664) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate
PubChem CID71426664
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Nameethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)CSc1ccccc1C=O
InChIInChI=1S/C14H16O3S/c1-3-17-14(16)8-11(2)10-18-13-7-5-4-6-12(13)9-15/h4-9H,3,10H2,1-2H3
InChIKeyXPYFDFQIBNTMTJ-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
2-propylsulfanylbenzaldehyde
CID 13357292
ethyl (Z)-3-methyl-5-phenyldec-2-enoate
CID 101265966
ethyl (Z)-3,5-dimethyl-6-phenylhex-2-enoate
CID 142907956
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
4-(2-chlorophenyl)sulfanyl-3-methylbut-2-enoic acid
CID 76975138
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 2-(2-formylphenoxy)-2-phenylacetate
CID 15741875

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate?
The IUPAC name of ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate (CID 71426664) is ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate?
The canonical SMILES for ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate is CCOC(=O)C=C(C)CSc1ccccc1C=O.
What is the InChIKey of ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate?
The InChIKey is XPYFDFQIBNTMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-3-17-14(16)8-11(2)10-18-13-7-5-4-6-12(13)9-15/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate?
ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate has a molecular weight of 264.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate is sourced from PubChem (CID 71426664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).