methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate

C11H12O4S — CID 11601162

IUPACmethyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cccs1
InChIInChI=1S/C11H12O4S/c1-7(11(13)14-3)10(15-8(2)12)9-5-4-6-16-9/h4-6,10H,1H2,2-3H3
InChIKeyDTGWDBWBLZMDBD-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate

methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate (PubChem CID 11601162) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate
PubChem CID11601162
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namemethyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cccs1
InChIInChI=1S/C11H12O4S/c1-7(11(13)14-3)10(15-8(2)12)9-5-4-6-16-9/h4-6,10H,1H2,2-3H3
InChIKeyDTGWDBWBLZMDBD-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(2-thienyl)-, (E)-
CID 21789890
ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54584604
2-Thiophen-2-yl-2,3-dihydropyran-6-one
CID 56665230
(2S)-5-methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70682562
5-Methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70682563
(2R)-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70684646
(2S)-4-methyl-2-thiophen-2-yl-2H-furan-5-one
CID 70686795
(2S)-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70688874
(2R)-5-methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70688875
4-methyl-2-thiophen-2-yl-2H-furan-5-one
CID 70690958
Methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70693653
[(2R)-2-acetyloxy-2-(5-methylthiophen-2-yl)ethyl] acetate
CID 163103892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate (CID 11601162) is methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1cccs1.
What is the InChIKey of methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate?
The InChIKey is DTGWDBWBLZMDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-7(11(13)14-3)10(15-8(2)12)9-5-4-6-16-9/h4-6,10H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate?
methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate has a molecular weight of 240.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy(thiophen-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 11601162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).