butyl 2-cyano-3-thiophen-2-ylprop-2-enoate

C12H13NO2S — CID 76862668

IUPACbutyl 2-cyano-3-thiophen-2-ylprop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1cccs1
InChIInChI=1S/C12H13NO2S/c1-2-3-6-15-12(14)10(9-13)8-11-5-4-7-16-11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyYQOWSDSOGFUBTN-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.00
Rot. Bonds5

About butyl 2-cyano-3-thiophen-2-ylprop-2-enoate

butyl 2-cyano-3-thiophen-2-ylprop-2-enoate (PubChem CID 76862668) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is butyl 2-cyano-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-cyano-3-thiophen-2-ylprop-2-enoate
PubChem CID76862668
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namebutyl 2-cyano-3-thiophen-2-ylprop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1cccs1
InChIInChI=1S/C12H13NO2S/c1-2-3-6-15-12(14)10(9-13)8-11-5-4-7-16-11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyYQOWSDSOGFUBTN-UHFFFAOYSA-N
XLogP3.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 76860925
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
CID 15335281
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
(E)-2-cyano-N-(4-ethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171872
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyano-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of butyl 2-cyano-3-thiophen-2-ylprop-2-enoate (CID 76862668) is butyl 2-cyano-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for butyl 2-cyano-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for butyl 2-cyano-3-thiophen-2-ylprop-2-enoate is CCCCOC(=O)C(C#N)=Cc1cccs1.
What is the InChIKey of butyl 2-cyano-3-thiophen-2-ylprop-2-enoate?
The InChIKey is YQOWSDSOGFUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-3-6-15-12(14)10(9-13)8-11-5-4-7-16-11/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of butyl 2-cyano-3-thiophen-2-ylprop-2-enoate?
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate has a molecular weight of 235.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyano-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 76862668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).