(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane

C17H22O2S — CID 101045073

IUPAC(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane
SMILESCC/C=C1\C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C
InChIInChI=1S/C17H22O2S/c1-3-7-13-12-15(10-11-16-17(13,2)19-16)20(18)14-8-5-4-6-9-14/h4-9,15-16H,3,10-12H2,1-2H3/b13-7+/t15-,16-,17+,20?/m1/s1
InChIKeyUFMHMTBGLLMMIY-CAKMKQAKSA-N
MW290.43 g/mol
LogP3.84
Rot. Bonds3

About (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane

(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane (PubChem CID 101045073) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane
PubChem CID101045073
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane
SMILESCC/C=C1\C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C
InChIInChI=1S/C17H22O2S/c1-3-7-13-12-15(10-11-16-17(13,2)19-16)20(18)14-8-5-4-6-9-14/h4-9,15-16H,3,10-12H2,1-2H3/b13-7+/t15-,16-,17+,20?/m1/s1
InChIKeyUFMHMTBGLLMMIY-CAKMKQAKSA-N
XLogP3.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane?
The IUPAC name of (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane (CID 101045073) is (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane?
The canonical SMILES for (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane is CC/C=C1\C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C.
What is the InChIKey of (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane?
The InChIKey is UFMHMTBGLLMMIY-CAKMKQAKSA-N. The full InChI is InChI=1S/C17H22O2S/c1-3-7-13-12-15(10-11-16-17(13,2)19-16)20(18)14-8-5-4-6-9-14/h4-9,15-16H,3,10-12H2,1-2H3/b13-7+/t15-,16-,17+,20?/m1/s1.
What are the key properties of (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane?
(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane has a molecular weight of 290.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 101045073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).