[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate

C9H7BrO3S — CID 67293519

IUPAC[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=C/C(=C/Br)SC1=O
InChIInChI=1S/C9H7BrO3S/c1-2-8(11)13-5-6-3-7(4-10)14-9(6)12/h2-4H,1,5H2/b7-4-
InChIKeyYWYYAWZHQUOKFF-DAXSKMNVSA-N
MW275.12 g/mol
LogP2.15
Rot. Bonds3

About [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate

[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate (PubChem CID 67293519) has the molecular formula C9H7BrO3S and a molecular weight of 275.12 g/mol. Its IUPAC name is [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate
PubChem CID67293519
Molecular FormulaC9H7BrO3S
Molecular Weight275.12 g/mol
Exact Mass273.93
IUPAC Name[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=C/C(=C/Br)SC1=O
InChIInChI=1S/C9H7BrO3S/c1-2-8(11)13-5-6-3-7(4-10)14-9(6)12/h2-4H,1,5H2/b7-4-
InChIKeyYWYYAWZHQUOKFF-DAXSKMNVSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5Z)-5-ethylidene-2-oxothiophen-3-yl]methyl prop-2-enoate
CID 58462686
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[2-(aminomethyl)phenyl]methyl prop-2-enoate
CID 174585354
[bis(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
CID 58984040
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
(2,3,6-trifluorophenyl)methyl prop-2-enoate
CID 102015327
(2-fluorophenyl)methyl prop-2-enoate
CID 66714923
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
furan-2-ylmethyl prop-2-enoate;hydron
CID 174819627
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl prop-2-enoate
CID 141202995
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate?
The IUPAC name of [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate (CID 67293519) is [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate.
What is the SMILES notation for [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate?
The canonical SMILES for [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate is C=CC(=O)OCC1=C/C(=C/Br)SC1=O.
What is the InChIKey of [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate?
The InChIKey is YWYYAWZHQUOKFF-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H7BrO3S/c1-2-8(11)13-5-6-3-7(4-10)14-9(6)12/h2-4H,1,5H2/b7-4-.
What are the key properties of [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate?
[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate has a molecular weight of 275.12 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl prop-2-enoate is sourced from PubChem (CID 67293519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).