S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate

C15H18O2S — CID 10945249

IUPACS-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate
SMILESCOc1ccc(C2CC=CC2(C)C(=O)SC)cc1
InChIInChI=1S/C15H18O2S/c1-15(14(16)18-3)10-4-5-13(15)11-6-8-12(17-2)9-7-11/h4,6-10,13H,5H2,1-3H3
InChIKeyQLQTYNDNTDDMSL-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.63
Rot. Bonds3

About S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate

S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate (PubChem CID 10945249) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate.

Molecular Properties

Compound NameS-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate
PubChem CID10945249
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC NameS-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate
SMILESCOc1ccc(C2CC=CC2(C)C(=O)SC)cc1
InChIInChI=1S/C15H18O2S/c1-15(14(16)18-3)10-4-5-13(15)11-6-8-12(17-2)9-7-11/h4,6-10,13H,5H2,1-3H3
InChIKeyQLQTYNDNTDDMSL-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
(2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile
CID 823068
(3R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 155019919
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
N-(4-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 816577
bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone
CID 135002811

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate?
The IUPAC name of S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate (CID 10945249) is S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate.
What is the SMILES notation for S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate?
The canonical SMILES for S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate is COc1ccc(C2CC=CC2(C)C(=O)SC)cc1.
What is the InChIKey of S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate?
The InChIKey is QLQTYNDNTDDMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-15(14(16)18-3)10-4-5-13(15)11-6-8-12(17-2)9-7-11/h4,6-10,13H,5H2,1-3H3.
What are the key properties of S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate?
S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate has a molecular weight of 262.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate is sourced from PubChem (CID 10945249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).