methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate

C16H20O2S — CID 59868071

IUPACmethyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(Sc3ccccc3)(CC1)CC2
InChIInChI=1S/C16H20O2S/c1-18-14(17)15-7-10-16(11-8-15,12-9-15)19-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyXBBRZNGMXAYZQO-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.04
Rot. Bonds3

About methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate

methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59868071) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate
PubChem CID59868071
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Namemethyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(Sc3ccccc3)(CC1)CC2
InChIInChI=1S/C16H20O2S/c1-18-14(17)15-7-10-16(11-8-15,12-9-15)19-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyXBBRZNGMXAYZQO-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate (CID 59868071) is methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(Sc3ccccc3)(CC1)CC2.
What is the InChIKey of methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is XBBRZNGMXAYZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-18-14(17)15-7-10-16(11-8-15,12-9-15)19-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate?
methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 276.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59868071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).