9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one

C9H12O2S — CID 163947558

IUPAC9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one
SMILESO=C1CCC2CC3SCC1C3O2
InChIInChI=1S/C9H12O2S/c10-7-2-1-5-3-8-9(11-5)6(7)4-12-8/h5-6,8-9H,1-4H2
InChIKeyRWLWPPDPVUOSLP-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.24
Rot. Bonds

About 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one

9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one (PubChem CID 163947558) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one.

Molecular Properties

Compound Name9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one
PubChem CID163947558
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one
SMILESO=C1CCC2CC3SCC1C3O2
InChIInChI=1S/C9H12O2S/c10-7-2-1-5-3-8-9(11-5)6(7)4-12-8/h5-6,8-9H,1-4H2
InChIKeyRWLWPPDPVUOSLP-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one?
The IUPAC name of 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one (CID 163947558) is 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one.
What is the SMILES notation for 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one?
The canonical SMILES for 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one is O=C1CCC2CC3SCC1C3O2.
What is the InChIKey of 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one?
The InChIKey is RWLWPPDPVUOSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c10-7-2-1-5-3-8-9(11-5)6(7)4-12-8/h5-6,8-9H,1-4H2.
What are the key properties of 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one?
9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one has a molecular weight of 184.26 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-2-thiatricyclo[6.2.1.04,10]undecan-5-one is sourced from PubChem (CID 163947558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).