(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C12H13BrO3S — CID 75364182

IUPAC(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCC1(COC(=O)/C=C/c2ccc(Br)s2)COC1
InChIInChI=1S/C12H13BrO3S/c1-12(6-15-7-12)8-16-11(14)5-3-9-2-4-10(13)17-9/h2-5H,6-8H2,1H3/b5-3+
InChIKeyLLYLKMJSJLQOFP-HWKANZROSA-N
MW317.20 g/mol
LogP3.10
Rot. Bonds4

About (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 75364182) has the molecular formula C12H13BrO3S and a molecular weight of 317.20 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID75364182
Molecular FormulaC12H13BrO3S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCC1(COC(=O)/C=C/c2ccc(Br)s2)COC1
InChIInChI=1S/C12H13BrO3S/c1-12(6-15-7-12)8-16-11(14)5-3-9-2-4-10(13)17-9/h2-5H,6-8H2,1H3/b5-3+
InChIKeyLLYLKMJSJLQOFP-HWKANZROSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712524
(3-methyloxetan-3-yl)methyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76870391
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712603
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712589
(3-methyloxetan-3-yl)methyl 3-methylbut-2-enoate
CID 69419737
4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid
CID 77120007
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 9059056
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 75364182) is (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is CC1(COC(=O)/C=C/c2ccc(Br)s2)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is LLYLKMJSJLQOFP-HWKANZROSA-N. The full InChI is InChI=1S/C12H13BrO3S/c1-12(6-15-7-12)8-16-11(14)5-3-9-2-4-10(13)17-9/h2-5H,6-8H2,1H3/b5-3+.
What are the key properties of (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 317.20 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 75364182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).