methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate

C15H16O3S — CID 146018460

IUPACmethyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C=CC(=O)[C@@H]1CSc1ccccc1
InChIInChI=1S/C15H16O3S/c1-18-15(17)9-11-7-8-14(16)13(11)10-19-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13-/m1/s1
InChIKeyIVYFYXCMVPOSDA-DGCLKSJQSA-N
MW276.36 g/mol
LogP2.71
Rot. Bonds5

About methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate

methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate (PubChem CID 146018460) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate
PubChem CID146018460
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Namemethyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C=CC(=O)[C@@H]1CSc1ccccc1
InChIInChI=1S/C15H16O3S/c1-18-15(17)9-11-7-8-14(16)13(11)10-19-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13-/m1/s1
InChIKeyIVYFYXCMVPOSDA-DGCLKSJQSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate (CID 146018460) is methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate is COC(=O)C[C@H]1C=CC(=O)[C@@H]1CSc1ccccc1.
What is the InChIKey of methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate?
The InChIKey is IVYFYXCMVPOSDA-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H16O3S/c1-18-15(17)9-11-7-8-14(16)13(11)10-19-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate?
methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate has a molecular weight of 276.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5R)-4-oxo-5-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 146018460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).