ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate

C9H12O2S — CID 10487745

IUPACethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CSCC1
InChIInChI=1S/C9H12O2S/c1-2-11-9(10)4-3-8-5-6-12-7-8/h3-4,7H,2,5-6H2,1H3/b4-3+
InChIKeyTWPAGEGZIWFFKU-ONEGZZNKSA-N
MW184.26 g/mol
LogP2.13
Rot. Bonds3

About ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate

ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate (PubChem CID 10487745) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate
PubChem CID10487745
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Nameethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CSCC1
InChIInChI=1S/C9H12O2S/c1-2-11-9(10)4-3-8-5-6-12-7-8/h3-4,7H,2,5-6H2,1H3/b4-3+
InChIKeyTWPAGEGZIWFFKU-ONEGZZNKSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate
CID 170181231
ethyl (Z)-3-[(3S,4R)-3,4-difluorocyclopenten-1-yl]prop-2-enoate
CID 70806815
ethyl 3-(3,6-dihydro-2H-pyran-5-yl)prop-2-enoate
CID 54216682
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
ethyl 3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 57360807
ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
CID 11830306
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate
CID 11303096
ethyl 3-(2,3,4,5-tetrahydropyridin-6-yl)prop-2-enoate
CID 71376099

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate (CID 10487745) is ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate is CCOC(=O)/C=C/C1=CSCC1.
What is the InChIKey of ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate?
The InChIKey is TWPAGEGZIWFFKU-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12O2S/c1-2-11-9(10)4-3-8-5-6-12-7-8/h3-4,7H,2,5-6H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate?
ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate has a molecular weight of 184.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate is sourced from PubChem (CID 10487745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).