methyl 3-ethenylthietane-3-carboxylate

C7H10O2S — CID 122400387

IUPACmethyl 3-ethenylthietane-3-carboxylate
SMILESC=CC1(C(=O)OC)CSC1
InChIInChI=1S/C7H10O2S/c1-3-7(4-10-5-7)6(8)9-2/h3H,1,4-5H2,2H3
InChIKeyQLMOBENXOUTXHX-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.08
Rot. Bonds2

About methyl 3-ethenylthietane-3-carboxylate

methyl 3-ethenylthietane-3-carboxylate (PubChem CID 122400387) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is methyl 3-ethenylthietane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethenylthietane-3-carboxylate
PubChem CID122400387
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Namemethyl 3-ethenylthietane-3-carboxylate
SMILESC=CC1(C(=O)OC)CSC1
InChIInChI=1S/C7H10O2S/c1-3-7(4-10-5-7)6(8)9-2/h3H,1,4-5H2,2H3
InChIKeyQLMOBENXOUTXHX-UHFFFAOYSA-N
XLogP1.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
CID 15656318
carboxy 1-ethenylcyclopropane-1-carboxylate
CID 88699913
dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate
CID 142768836
methyl 2-methylthiirane-2-carboxylate
CID 13498200
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
methyl 1-(2-chloroprop-1-enyl)cyclopropane-1-carboxylate
CID 141128148
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 4-hydroxythiane-4-carboxylate
CID 62214662
methyl 4-methyl-1-oxodithiolane-4-carboxylate
CID 45138532
methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate
CID 84670226
acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632
methyl 3-methylthiomorpholine-3-carboxylate
CID 130922744

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenylthietane-3-carboxylate?
The IUPAC name of methyl 3-ethenylthietane-3-carboxylate (CID 122400387) is methyl 3-ethenylthietane-3-carboxylate.
What is the SMILES notation for methyl 3-ethenylthietane-3-carboxylate?
The canonical SMILES for methyl 3-ethenylthietane-3-carboxylate is C=CC1(C(=O)OC)CSC1.
What is the InChIKey of methyl 3-ethenylthietane-3-carboxylate?
The InChIKey is QLMOBENXOUTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-3-7(4-10-5-7)6(8)9-2/h3H,1,4-5H2,2H3.
What are the key properties of methyl 3-ethenylthietane-3-carboxylate?
methyl 3-ethenylthietane-3-carboxylate has a molecular weight of 158.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenylthietane-3-carboxylate is sourced from PubChem (CID 122400387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).