methyl 3-(thiolan-2-yl)but-3-enoate

C9H14O2S — CID 117268524

IUPACmethyl 3-(thiolan-2-yl)but-3-enoate
SMILESC=C(CC(=O)OC)C1CCCS1
InChIInChI=1S/C9H14O2S/c1-7(6-9(10)11-2)8-4-3-5-12-8/h8H,1,3-6H2,2H3
InChIKeyTVCFEJSVUOQFNM-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.00
Rot. Bonds3

About methyl 3-(thiolan-2-yl)but-3-enoate

methyl 3-(thiolan-2-yl)but-3-enoate (PubChem CID 117268524) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 3-(thiolan-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(thiolan-2-yl)but-3-enoate
PubChem CID117268524
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namemethyl 3-(thiolan-2-yl)but-3-enoate
SMILESC=C(CC(=O)OC)C1CCCS1
InChIInChI=1S/C9H14O2S/c1-7(6-9(10)11-2)8-4-3-5-12-8/h8H,1,3-6H2,2H3
InChIKeyTVCFEJSVUOQFNM-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(thiolan-2-yl)but-3-enoate?
The IUPAC name of methyl 3-(thiolan-2-yl)but-3-enoate (CID 117268524) is methyl 3-(thiolan-2-yl)but-3-enoate.
What is the SMILES notation for methyl 3-(thiolan-2-yl)but-3-enoate?
The canonical SMILES for methyl 3-(thiolan-2-yl)but-3-enoate is C=C(CC(=O)OC)C1CCCS1.
What is the InChIKey of methyl 3-(thiolan-2-yl)but-3-enoate?
The InChIKey is TVCFEJSVUOQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7(6-9(10)11-2)8-4-3-5-12-8/h8H,1,3-6H2,2H3.
What are the key properties of methyl 3-(thiolan-2-yl)but-3-enoate?
methyl 3-(thiolan-2-yl)but-3-enoate has a molecular weight of 186.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thiolan-2-yl)but-3-enoate is sourced from PubChem (CID 117268524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).