ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate

C9H9ClO2S — CID 169481309

IUPACethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1sccc1Cl
InChIInChI=1S/C9H9ClO2S/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h3-6H,2H2,1H3
InChIKeyAIKPTIXWCGPVPP-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.98
Rot. Bonds3

About ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate

ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate (PubChem CID 169481309) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
PubChem CID169481309
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Nameethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1sccc1Cl
InChIInChI=1S/C9H9ClO2S/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h3-6H,2H2,1H3
InChIKeyAIKPTIXWCGPVPP-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.98
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

methyl (E)-3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 131247546
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate
CID 134946572
ethyl (Z)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]prop-2-enoate
CID 165145828
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 14126979
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate (CID 169481309) is ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate is CCOC(=O)C=Cc1sccc1Cl.
What is the InChIKey of ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate?
The InChIKey is AIKPTIXWCGPVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate?
ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate has a molecular weight of 216.69 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 169481309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).