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

C16H20O2S — CID 15497852

IUPAC(1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane
SMILESC/C=C1/C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C
InChIInChI=1S/C16H20O2S/c1-3-12-11-14(9-10-15-16(12,2)18-15)19(17)13-7-5-4-6-8-13/h3-8,14-15H,9-11H2,1-2H3/b12-3-/t14-,15-,16+,19?/m1/s1
InChIKeyZMVRDWMQRPMMIP-DHYXORLSSA-N
MW276.40 g/mol
LogP3.45
Rot. Bonds2

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

(1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane (PubChem CID 15497852) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is (1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane
PubChem CID15497852
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name(1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane
SMILESC/C=C1/C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C
InChIInChI=1S/C16H20O2S/c1-3-12-11-14(9-10-15-16(12,2)18-15)19(17)13-7-5-4-6-8-13/h3-8,14-15H,9-11H2,1-2H3/b12-3-/t14-,15-,16+,19?/m1/s1
InChIKeyZMVRDWMQRPMMIP-DHYXORLSSA-N
XLogP3.45
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.45
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,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane?
The IUPAC name of (1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane (CID 15497852) is (1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane?
The canonical SMILES for (1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane is C/C=C1/C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C.
What is the InChIKey of (1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane?
The InChIKey is ZMVRDWMQRPMMIP-DHYXORLSSA-N. The full InChI is InChI=1S/C16H20O2S/c1-3-12-11-14(9-10-15-16(12,2)18-15)19(17)13-7-5-4-6-8-13/h3-8,14-15H,9-11H2,1-2H3/b12-3-/t14-,15-,16+,19?/m1/s1.
What are the key properties of (1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane?
(1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane has a molecular weight of 276.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 15497852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).