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

C8H12O2S — CID 117266847

IUPACmethyl 2-(thiolan-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCSC1
InChIInChI=1S/C8H12O2S/c1-6(8(9)10-2)7-3-4-11-5-7/h7H,1,3-5H2,2H3
InChIKeyZZOIGWWJUDYXAK-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.47
Rot. Bonds2

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

methyl 2-(thiolan-3-yl)prop-2-enoate (PubChem CID 117266847) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is methyl 2-(thiolan-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(thiolan-3-yl)prop-2-enoate
PubChem CID117266847
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Namemethyl 2-(thiolan-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCSC1
InChIInChI=1S/C8H12O2S/c1-6(8(9)10-2)7-3-4-11-5-7/h7H,1,3-5H2,2H3
InChIKeyZZOIGWWJUDYXAK-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(thiolan-3-yl)prop-2-enoate?
The IUPAC name of methyl 2-(thiolan-3-yl)prop-2-enoate (CID 117266847) is methyl 2-(thiolan-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(thiolan-3-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(thiolan-3-yl)prop-2-enoate is C=C(C(=O)OC)C1CCSC1.
What is the InChIKey of methyl 2-(thiolan-3-yl)prop-2-enoate?
The InChIKey is ZZOIGWWJUDYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-6(8(9)10-2)7-3-4-11-5-7/h7H,1,3-5H2,2H3.
What are the key properties of methyl 2-(thiolan-3-yl)prop-2-enoate?
methyl 2-(thiolan-3-yl)prop-2-enoate has a molecular weight of 172.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiolan-3-yl)prop-2-enoate is sourced from PubChem (CID 117266847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).