(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol

C9H16OS2 — CID 171937331

IUPAC(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol
SMILESO=S1C2CCCC1CC(CS)C2
InChIInChI=1S/C9H16OS2/c10-12-8-2-1-3-9(12)5-7(4-8)6-11/h7-9,11H,1-6H2
InChIKeyWEEUAZMETWVVCL-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.00
Rot. Bonds1

About (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol

(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol (PubChem CID 171937331) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol.

Molecular Properties

Compound Name(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol
PubChem CID171937331
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol
SMILESO=S1C2CCCC1CC(CS)C2
InChIInChI=1S/C9H16OS2/c10-12-8-2-1-3-9(12)5-7(4-8)6-11/h7-9,11H,1-6H2
InChIKeyWEEUAZMETWVVCL-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol?
The IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol (CID 171937331) is (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol.
What is the SMILES notation for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol?
The canonical SMILES for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol is O=S1C2CCCC1CC(CS)C2.
What is the InChIKey of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol?
The InChIKey is WEEUAZMETWVVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c10-12-8-2-1-3-9(12)5-7(4-8)6-11/h7-9,11H,1-6H2.
What are the key properties of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol?
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol has a molecular weight of 204.36 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol is sourced from PubChem (CID 171937331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).