methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate

C20H28O3S — CID 70619976

IUPACmethyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CCC1CSc1ccccc1
InChIInChI=1S/C20H28O3S/c1-23-20(22)12-8-3-2-7-11-18-16(13-14-19(18)21)15-24-17-9-5-4-6-10-17/h4-6,9-10,16,18H,2-3,7-8,11-15H2,1H3
InChIKeyLYIRRYGNOHEPIE-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.89
Rot. Bonds10

About methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate

methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate (PubChem CID 70619976) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate
PubChem CID70619976
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Namemethyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CCC1CSc1ccccc1
InChIInChI=1S/C20H28O3S/c1-23-20(22)12-8-3-2-7-11-18-16(13-14-19(18)21)15-24-17-9-5-4-6-10-17/h4-6,9-10,16,18H,2-3,7-8,11-15H2,1H3
InChIKeyLYIRRYGNOHEPIE-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate (CID 70619976) is methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(=O)CCC1CSc1ccccc1.
What is the InChIKey of methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate?
The InChIKey is LYIRRYGNOHEPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-23-20(22)12-8-3-2-7-11-18-16(13-14-19(18)21)15-24-17-9-5-4-6-10-17/h4-6,9-10,16,18H,2-3,7-8,11-15H2,1H3.
What are the key properties of methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate?
methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate has a molecular weight of 348.51 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-oxo-5-(phenylsulfanylmethyl)cyclopentyl]heptanoate is sourced from PubChem (CID 70619976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).