(6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one

C9H10O2S — CID 155476116

IUPAC(6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one
SMILESCC12C3C4CC1C2(S)C3OC4=O
InChIInChI=1S/C9H10O2S/c1-8-4-2-3-5(8)6(9(4,8)12)11-7(3)10/h3-6,12H,2H2,1H3
InChIKeyUQTXBUXMYFBRGG-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.87
Rot. Bonds

About (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one

(6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one (PubChem CID 155476116) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one.

Molecular Properties

Compound Name(6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one
PubChem CID155476116
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one
SMILESCC12C3C4CC1C2(S)C3OC4=O
InChIInChI=1S/C9H10O2S/c1-8-4-2-3-5(8)6(9(4,8)12)11-7(3)10/h3-6,12H,2H2,1H3
InChIKeyUQTXBUXMYFBRGG-UHFFFAOYSA-N
XLogP0.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one?
The IUPAC name of (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one (CID 155476116) is (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one.
What is the SMILES notation for (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one?
The canonical SMILES for (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one is CC12C3C4CC1C2(S)C3OC4=O.
What is the InChIKey of (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one?
The InChIKey is UQTXBUXMYFBRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-8-4-2-3-5(8)6(9(4,8)12)11-7(3)10/h3-6,12H,2H2,1H3.
What are the key properties of (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one?
(6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one has a molecular weight of 182.24 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one is sourced from PubChem (CID 155476116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).