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

C10H16O2S — CID 107133134

IUPACethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate
SMILESCCOC(=O)C(C)=CC1CCSC1
InChIInChI=1S/C10H16O2S/c1-3-12-10(11)8(2)6-9-4-5-13-7-9/h6,9H,3-5,7H2,1-2H3
InChIKeyIPFOCLNUWADJQK-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.25
Rot. Bonds3

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

ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate (PubChem CID 107133134) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate
PubChem CID107133134
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Nameethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate
SMILESCCOC(=O)C(C)=CC1CCSC1
InChIInChI=1S/C10H16O2S/c1-3-12-10(11)8(2)6-9-4-5-13-7-9/h6,9H,3-5,7H2,1-2H3
InChIKeyIPFOCLNUWADJQK-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.25
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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Related Compounds

ethyl (E)-2-methyl-3-(3-methylcyclopentyl)prop-2-enoate
CID 168818421
3-(3-bromo-2-methylprop-1-enyl)thiolane
CID 107133841
ethyl 2-methyl-3-(2-methylcyclopentyl)prop-2-enoate
CID 175355413
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylprop-2-enoate
CID 54522680
ethyl 3-(2-adamantyl)-2-methylprop-2-enoate
CID 66689875
ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate
CID 54355551
ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
CID 175495215
2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
CID 176887128
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate
CID 66676250
butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261
butyl (E)-3-cyclohexyl-2-methylprop-2-enoate
CID 87402631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate (CID 107133134) is ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate is CCOC(=O)C(C)=CC1CCSC1.
What is the InChIKey of ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate?
The InChIKey is IPFOCLNUWADJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-3-12-10(11)8(2)6-9-4-5-13-7-9/h6,9H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate?
ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate has a molecular weight of 200.30 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 ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate is sourced from PubChem (CID 107133134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).