(1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol

C8H12OS — CID 98523812

IUPAC(1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
SMILESO[C@@H]1CC[C@@H]2C=CC[C@@H]1S2
InChIInChI=1S/C8H12OS/c9-7-5-4-6-2-1-3-8(7)10-6/h1-2,6-9H,3-5H2/t6-,7+,8-/m0/s1
InChIKeyAOOFJUDSYUDQMT-RNJXMRFFSA-N
MW156.25 g/mol
LogP1.57
Rot. Bonds

About (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol

(1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol (PubChem CID 98523812) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol.

Molecular Properties

Compound Name(1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
PubChem CID98523812
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
SMILESO[C@@H]1CC[C@@H]2C=CC[C@@H]1S2
InChIInChI=1S/C8H12OS/c9-7-5-4-6-2-1-3-8(7)10-6/h1-2,6-9H,3-5H2/t6-,7+,8-/m0/s1
InChIKeyAOOFJUDSYUDQMT-RNJXMRFFSA-N
XLogP1.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol?
The IUPAC name of (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol (CID 98523812) is (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol.
What is the SMILES notation for (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol?
The canonical SMILES for (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol is O[C@@H]1CC[C@@H]2C=CC[C@@H]1S2.
What is the InChIKey of (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol?
The InChIKey is AOOFJUDSYUDQMT-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H12OS/c9-7-5-4-6-2-1-3-8(7)10-6/h1-2,6-9H,3-5H2/t6-,7+,8-/m0/s1.
What are the key properties of (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol?
(1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol has a molecular weight of 156.25 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol is sourced from PubChem (CID 98523812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).