dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate

C12H14O4S — CID 122376543

IUPACdimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)/C(C)=C\c1cccs1
InChIInChI=1S/C12H14O4S/c1-8(7-9-5-4-6-17-9)10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3/b8-7-
InChIKeyQPFXKGUNMLEKNA-FPLPWBNLSA-N
MW254.31 g/mol
LogP2.11
Rot. Bonds4

About dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate

dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate (PubChem CID 122376543) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate
PubChem CID122376543
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namedimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)/C(C)=C\c1cccs1
InChIInChI=1S/C12H14O4S/c1-8(7-9-5-4-6-17-9)10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3/b8-7-
InChIKeyQPFXKGUNMLEKNA-FPLPWBNLSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate (CID 122376543) is dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)/C(C)=C\c1cccs1.
What is the InChIKey of dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate?
The InChIKey is QPFXKGUNMLEKNA-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8(7-9-5-4-6-17-9)10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3/b8-7-.
What are the key properties of dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate?
dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate has a molecular weight of 254.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate is sourced from PubChem (CID 122376543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).