methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate

C15H26O2S — CID 22591678

IUPACmethyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCCSCCCC12CCC(C(=O)OC)(CC1)CC2
InChIInChI=1S/C15H26O2S/c1-3-18-12-4-5-14-6-9-15(10-7-14,11-8-14)13(16)17-2/h3-12H2,1-2H3
InChIKeyDDQIXQLVNKHPSF-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.03
Rot. Bonds6

About methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 22591678) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID22591678
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Namemethyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCCSCCCC12CCC(C(=O)OC)(CC1)CC2
InChIInChI=1S/C15H26O2S/c1-3-18-12-4-5-14-6-9-15(10-7-14,11-8-14)13(16)17-2/h3-12H2,1-2H3
InChIKeyDDQIXQLVNKHPSF-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate (CID 22591678) is methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate is CCSCCCC12CCC(C(=O)OC)(CC1)CC2.
What is the InChIKey of methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is DDQIXQLVNKHPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-3-18-12-4-5-14-6-9-15(10-7-14,11-8-14)13(16)17-2/h3-12H2,1-2H3.
What are the key properties of methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 270.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethylsulfanylpropyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 22591678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).