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

C15H18O2S — CID 15497851

IUPAC(1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane
SMILESC=C1C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C
InChIInChI=1S/C15H18O2S/c1-11-10-13(8-9-14-15(11,2)17-14)18(16)12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3/t13-,14-,15+,18?/m1/s1
InChIKeyBTLQNICVBXETIV-HPPSQRKUSA-N
MW262.37 g/mol
LogP3.06
Rot. Bonds2

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

(1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane (PubChem CID 15497851) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane
PubChem CID15497851
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane
SMILESC=C1C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C
InChIInChI=1S/C15H18O2S/c1-11-10-13(8-9-14-15(11,2)17-14)18(16)12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3/t13-,14-,15+,18?/m1/s1
InChIKeyBTLQNICVBXETIV-HPPSQRKUSA-N
XLogP3.06
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.06
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,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane?
The IUPAC name of (1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane (CID 15497851) is (1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane?
The canonical SMILES for (1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane is C=C1C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C.
What is the InChIKey of (1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane?
The InChIKey is BTLQNICVBXETIV-HPPSQRKUSA-N. The full InChI is InChI=1S/C15H18O2S/c1-11-10-13(8-9-14-15(11,2)17-14)18(16)12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3/t13-,14-,15+,18?/m1/s1.
What are the key properties of (1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane?
(1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane has a molecular weight of 262.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-methylidene-8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 15497851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).