S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate

C11H14O2S — CID 134988225

IUPACS-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate
SMILESC=C(C)C1C=C(C)C(=O)C1C(=O)SC
InChIInChI=1S/C11H14O2S/c1-6(2)8-5-7(3)10(12)9(8)11(13)14-4/h5,8-9H,1H2,2-4H3
InChIKeyRLUHWWKZAIGZHA-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.21
Rot. Bonds2

About S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate

S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate (PubChem CID 134988225) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate.

Molecular Properties

Compound NameS-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate
PubChem CID134988225
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC NameS-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate
SMILESC=C(C)C1C=C(C)C(=O)C1C(=O)SC
InChIInChI=1S/C11H14O2S/c1-6(2)8-5-7(3)10(12)9(8)11(13)14-4/h5,8-9H,1H2,2-4H3
InChIKeyRLUHWWKZAIGZHA-UHFFFAOYSA-N
XLogP2.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate?
The IUPAC name of S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate (CID 134988225) is S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate.
What is the SMILES notation for S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate?
The canonical SMILES for S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate is C=C(C)C1C=C(C)C(=O)C1C(=O)SC.
What is the InChIKey of S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate?
The InChIKey is RLUHWWKZAIGZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-6(2)8-5-7(3)10(12)9(8)11(13)14-4/h5,8-9H,1H2,2-4H3.
What are the key properties of S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate?
S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate has a molecular weight of 210.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-methyl-2-oxo-5-prop-1-en-2-ylcyclopent-3-ene-1-carbothioate is sourced from PubChem (CID 134988225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).