(1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane

C19H26O2S — CID 10947110

IUPAC(1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
SMILESCC/C=C1\C[C@H](S(=O)c2ccccc2)CCC[C@H]2O[C@@]12CC
InChIInChI=1S/C19H26O2S/c1-3-9-15-14-17(22(20)16-10-6-5-7-11-16)12-8-13-18-19(15,4-2)21-18/h5-7,9-11,17-18H,3-4,8,12-14H2,1-2H3/b15-9+/t17-,18-,19+,22?/m1/s1
InChIKeyKIZNPRSJZGWLKE-DGKFFGDKSA-N
MW318.48 g/mol
LogP4.62
Rot. Bonds4

About (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane

(1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane (PubChem CID 10947110) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name(1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
PubChem CID10947110
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name(1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
SMILESCC/C=C1\C[C@H](S(=O)c2ccccc2)CCC[C@H]2O[C@@]12CC
InChIInChI=1S/C19H26O2S/c1-3-9-15-14-17(22(20)16-10-6-5-7-11-16)12-8-13-18-19(15,4-2)21-18/h5-7,9-11,17-18H,3-4,8,12-14H2,1-2H3/b15-9+/t17-,18-,19+,22?/m1/s1
InChIKeyKIZNPRSJZGWLKE-DGKFFGDKSA-N
XLogP4.62
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.62
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,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane?
The IUPAC name of (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane (CID 10947110) is (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane.
What is the SMILES notation for (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane?
The canonical SMILES for (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane is CC/C=C1\C[C@H](S(=O)c2ccccc2)CCC[C@H]2O[C@@]12CC.
What is the InChIKey of (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane?
The InChIKey is KIZNPRSJZGWLKE-DGKFFGDKSA-N. The full InChI is InChI=1S/C19H26O2S/c1-3-9-15-14-17(22(20)16-10-6-5-7-11-16)12-8-13-18-19(15,4-2)21-18/h5-7,9-11,17-18H,3-4,8,12-14H2,1-2H3/b15-9+/t17-,18-,19+,22?/m1/s1.
What are the key properties of (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane?
(1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane has a molecular weight of 318.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane is sourced from PubChem (CID 10947110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).