prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

C11H10O2S — CID 14126979

IUPACprop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1sccc1C
InChIInChI=1S/C11H10O2S/c1-3-7-13-11(12)5-4-10-9(2)6-8-14-10/h1,4-6,8H,7H2,2H3/b5-4+
InChIKeyBBWFJPVQHRRBLO-SNAWJCMRSA-N
MW206.27 g/mol
LogP2.25
Rot. Bonds3

About prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (PubChem CID 14126979) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
PubChem CID14126979
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Nameprop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1sccc1C
InChIInChI=1S/C11H10O2S/c1-3-7-13-11(12)5-4-10-9(2)6-8-14-10/h1,4-6,8H,7H2,2H3/b5-4+
InChIKeyBBWFJPVQHRRBLO-SNAWJCMRSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (CID 14126979) is prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is C#CCOC(=O)/C=C/c1sccc1C.
What is the InChIKey of prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is BBWFJPVQHRRBLO-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10O2S/c1-3-7-13-11(12)5-4-10-9(2)6-8-14-10/h1,4-6,8H,7H2,2H3/b5-4+.
What are the key properties of prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 206.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 14126979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).