(1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide

C11H16OS — CID 10512103

IUPAC(1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
SMILESCC(C)=CC1[C@@H]2C=C[C@@H](CC2)S1=O
InChIInChI=1S/C11H16OS/c1-8(2)7-11-9-3-5-10(6-4-9)13(11)12/h3,5,7,9-11H,4,6H2,1-2H3/t9-,10+,11?,13?/m1/s1
InChIKeyBTHZIOKWINGKCA-CFGSLIKFSA-N
MW196.31 g/mol
LogP2.42
Rot. Bonds1

About (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide

(1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide (PubChem CID 10512103) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide.

Molecular Properties

Compound Name(1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
PubChem CID10512103
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name(1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
SMILESCC(C)=CC1[C@@H]2C=C[C@@H](CC2)S1=O
InChIInChI=1S/C11H16OS/c1-8(2)7-11-9-3-5-10(6-4-9)13(11)12/h3,5,7,9-11H,4,6H2,1-2H3/t9-,10+,11?,13?/m1/s1
InChIKeyBTHZIOKWINGKCA-CFGSLIKFSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide?
The IUPAC name of (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide (CID 10512103) is (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide.
What is the SMILES notation for (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide?
The canonical SMILES for (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide is CC(C)=CC1[C@@H]2C=C[C@@H](CC2)S1=O.
What is the InChIKey of (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide?
The InChIKey is BTHZIOKWINGKCA-CFGSLIKFSA-N. The full InChI is InChI=1S/C11H16OS/c1-8(2)7-11-9-3-5-10(6-4-9)13(11)12/h3,5,7,9-11H,4,6H2,1-2H3/t9-,10+,11?,13?/m1/s1.
What are the key properties of (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide?
(1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide has a molecular weight of 196.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-(2-methylprop-1-enyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide is sourced from PubChem (CID 10512103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).