methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate

C11H10O2S — CID 131751629

IUPACmethyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate
SMILESCC#Cc1ccc(/C=C\C(=O)OC)s1
InChIInChI=1S/C11H10O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-8H,1-2H3/b8-7-
InChIKeyXXSPOWNRZKCIRF-FPLPWBNLSA-N
MW206.27 g/mol
LogP2.31
Rot. Bonds2

About methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate

methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate (PubChem CID 131751629) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate
PubChem CID131751629
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Namemethyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate
SMILESCC#Cc1ccc(/C=C\C(=O)OC)s1
InChIInChI=1S/C11H10O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-8H,1-2H3/b8-7-
InChIKeyXXSPOWNRZKCIRF-FPLPWBNLSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.31
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 methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate (CID 131751629) is methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate is CC#Cc1ccc(/C=C\C(=O)OC)s1.
What is the InChIKey of methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate?
The InChIKey is XXSPOWNRZKCIRF-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H10O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-8H,1-2H3/b8-7-.
What are the key properties of methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate?
methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate has a molecular weight of 206.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 131751629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).