(2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one

C9H12O2S — CID 156555994

IUPAC(2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one
SMILESC[C@@H]1C2C[C@@]3(C)C(=O)OC1C3S2
InChIInChI=1S/C9H12O2S/c1-4-5-3-9(2)7(12-5)6(4)11-8(9)10/h4-7H,3H2,1-2H3/t4-,5?,6?,7?,9-/m1/s1
InChIKeyRXNJLKWLHBHQFX-MGUVXKRASA-N
MW184.26 g/mol
LogP1.44
Rot. Bonds

About (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one

(2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 156555994) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID156555994
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name(2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one
SMILESC[C@@H]1C2C[C@@]3(C)C(=O)OC1C3S2
InChIInChI=1S/C9H12O2S/c1-4-5-3-9(2)7(12-5)6(4)11-8(9)10/h4-7H,3H2,1-2H3/t4-,5?,6?,7?,9-/m1/s1
InChIKeyRXNJLKWLHBHQFX-MGUVXKRASA-N
XLogP1.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one (CID 156555994) is (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one is C[C@@H]1C2C[C@@]3(C)C(=O)OC1C3S2.
What is the InChIKey of (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is RXNJLKWLHBHQFX-MGUVXKRASA-N. The full InChI is InChI=1S/C9H12O2S/c1-4-5-3-9(2)7(12-5)6(4)11-8(9)10/h4-7H,3H2,1-2H3/t4-,5?,6?,7?,9-/m1/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one?
(2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 184.26 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyl-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 156555994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).