2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

C10H16O3S — CID 126663970

IUPAC2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCSCCOC(=O)C1CC2CCC1O2
InChIInChI=1S/C10H16O3S/c1-14-5-4-12-10(11)8-6-7-2-3-9(8)13-7/h7-9H,2-6H2,1H3
InChIKeyQEEBOJBIDGTDDP-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.46
Rot. Bonds4

About 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 126663970) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID126663970
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCSCCOC(=O)C1CC2CCC1O2
InChIInChI=1S/C10H16O3S/c1-14-5-4-12-10(11)8-6-7-2-3-9(8)13-7/h7-9H,2-6H2,1H3
InChIKeyQEEBOJBIDGTDDP-UHFFFAOYSA-N
XLogP1.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.46
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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Related Compounds

2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935223
2-(2,4-diethylcyclopentyl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59912499
2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935210
2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935228
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 124734497
2-methylsulfanylethyl oxane-4-carboxylate
CID 78832546
(1R,4S)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68570977
S-butyl 7-oxabicyclo[2.2.1]heptane-2-carbothioate
CID 121296225
1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091850
2-methylsulfanylethyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78790602
1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935229
2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate
CID 129037323

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 126663970) is 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is CSCCOC(=O)C1CC2CCC1O2.
What is the InChIKey of 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QEEBOJBIDGTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-14-5-4-12-10(11)8-6-7-2-3-9(8)13-7/h7-9H,2-6H2,1H3.
What are the key properties of 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 126663970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).