methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate

C19H22O3S — CID 134874884

IUPACmethyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate
SMILESCCC#CCC1(Sc2ccccc2)C(=O)CCC1CC(=O)OC
InChIInChI=1S/C19H22O3S/c1-3-4-8-13-19(23-16-9-6-5-7-10-16)15(11-12-17(19)20)14-18(21)22-2/h5-7,9-10,15H,3,11-14H2,1-2H3
InChIKeyNXXCTIMVGJRKMU-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate

methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate (PubChem CID 134874884) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate
PubChem CID134874884
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Namemethyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate
SMILESCCC#CCC1(Sc2ccccc2)C(=O)CCC1CC(=O)OC
InChIInChI=1S/C19H22O3S/c1-3-4-8-13-19(23-16-9-6-5-7-10-16)15(11-12-17(19)20)14-18(21)22-2/h5-7,9-10,15H,3,11-14H2,1-2H3
InChIKeyNXXCTIMVGJRKMU-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate
CID 14225594
methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 135049980
methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
CID 12879187
2-Ethyl-3-[methoxy(phenylsulfanyl)(trimethylsilyl)methyl]cyclopentan-1-one
CID 13877242
Methyl (3-oxocyclopentyl)(phenylsulfanyl)acetate
CID 14225593
Methyl 2-(benzenesulfinyl)-2-(3-oxocyclopentyl)acetate
CID 14225601
2-Ethoxycarbonylmethyl-3-phenylthiomethyl-cyclopentanone
CID 20324151
methyl 2-[(E)-1-(benzenesulfinyl)oct-2-enyl]-5-oxocyclopentane-1-carboxylate
CID 20396593
methyl 7-[2-[(E)-4-methyl-1-phenylsulfanyloct-2-enyl]-5-oxocyclopentyl]heptanoate
CID 20396594
methyl 2-[(E)-1-(2-methylphenyl)sulfanyloct-2-enyl]-5-oxocyclopentane-1-carboxylate
CID 20396598

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate?
The IUPAC name of methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate (CID 134874884) is methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate?
The canonical SMILES for methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate is CCC#CCC1(Sc2ccccc2)C(=O)CCC1CC(=O)OC.
What is the InChIKey of methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate?
The InChIKey is NXXCTIMVGJRKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-3-4-8-13-19(23-16-9-6-5-7-10-16)15(11-12-17(19)20)14-18(21)22-2/h5-7,9-10,15H,3,11-14H2,1-2H3.
What are the key properties of methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate?
methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate has a molecular weight of 330.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate is sourced from PubChem (CID 134874884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).