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

C18H24O2S — CID 101124126

IUPAC(1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
SMILESCC/C=C1\C[C@@H](S(=O)c2ccccc2)CCC[C@@H]2O[C@]12C
InChIInChI=1S/C18H24O2S/c1-3-8-14-13-16(11-7-12-17-18(14,2)20-17)21(19)15-9-5-4-6-10-15/h4-6,8-10,16-17H,3,7,11-13H2,1-2H3/b14-8+/t16-,17-,18+,21?/m0/s1
InChIKeyNHELFSCGZCLOMT-ACBLKZEWSA-N
MW304.45 g/mol
LogP4.23
Rot. Bonds3

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

(1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane (PubChem CID 101124126) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name(1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
PubChem CID101124126
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name(1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
SMILESCC/C=C1\C[C@@H](S(=O)c2ccccc2)CCC[C@@H]2O[C@]12C
InChIInChI=1S/C18H24O2S/c1-3-8-14-13-16(11-7-12-17-18(14,2)20-17)21(19)15-9-5-4-6-10-15/h4-6,8-10,16-17H,3,7,11-13H2,1-2H3/b14-8+/t16-,17-,18+,21?/m0/s1
InChIKeyNHELFSCGZCLOMT-ACBLKZEWSA-N
XLogP4.23
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.23
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 (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane?
The IUPAC name of (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane (CID 101124126) is (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane.
What is the SMILES notation for (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane?
The canonical SMILES for (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane is CC/C=C1\C[C@@H](S(=O)c2ccccc2)CCC[C@@H]2O[C@]12C.
What is the InChIKey of (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane?
The InChIKey is NHELFSCGZCLOMT-ACBLKZEWSA-N. The full InChI is InChI=1S/C18H24O2S/c1-3-8-14-13-16(11-7-12-17-18(14,2)20-17)21(19)15-9-5-4-6-10-15/h4-6,8-10,16-17H,3,7,11-13H2,1-2H3/b14-8+/t16-,17-,18+,21?/m0/s1.
What are the key properties of (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane?
(1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane has a molecular weight of 304.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane is sourced from PubChem (CID 101124126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).