methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate

C20H26O3S — CID 14282264

IUPACmethyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate
SMILESCOC(=O)CCCCC(=O)C1C2CCC(C2)C1Sc1ccccc1
InChIInChI=1S/C20H26O3S/c1-23-18(22)10-6-5-9-17(21)19-14-11-12-15(13-14)20(19)24-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3
InChIKeyATMZDIIPBMRLSB-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.50
Rot. Bonds8

About methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate

methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate (PubChem CID 14282264) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate
PubChem CID14282264
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Namemethyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate
SMILESCOC(=O)CCCCC(=O)C1C2CCC(C2)C1Sc1ccccc1
InChIInChI=1S/C20H26O3S/c1-23-18(22)10-6-5-9-17(21)19-14-11-12-15(13-14)20(19)24-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3
InChIKeyATMZDIIPBMRLSB-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.50
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 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate?
The IUPAC name of methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate (CID 14282264) is methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate.
What is the SMILES notation for methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate?
The canonical SMILES for methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate is COC(=O)CCCCC(=O)C1C2CCC(C2)C1Sc1ccccc1.
What is the InChIKey of methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate?
The InChIKey is ATMZDIIPBMRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-23-18(22)10-6-5-9-17(21)19-14-11-12-15(13-14)20(19)24-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3.
What are the key properties of methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate?
methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate has a molecular weight of 346.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-6-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)hexanoate is sourced from PubChem (CID 14282264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).