1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol

C12H20O2S — CID 20649872

IUPAC1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol
SMILESCCCCC(O)CSC1CC2C=CC1O2
InChIInChI=1S/C12H20O2S/c1-2-3-4-9(13)8-15-12-7-10-5-6-11(12)14-10/h5-6,9-13H,2-4,7-8H2,1H3
InChIKeyYNJCBUFCIOWJBY-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.37
Rot. Bonds6

About 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol

1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol (PubChem CID 20649872) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol
PubChem CID20649872
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol
SMILESCCCCC(O)CSC1CC2C=CC1O2
InChIInChI=1S/C12H20O2S/c1-2-3-4-9(13)8-15-12-7-10-5-6-11(12)14-10/h5-6,9-13H,2-4,7-8H2,1H3
InChIKeyYNJCBUFCIOWJBY-UHFFFAOYSA-N
XLogP2.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol 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 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol (CID 20649872) is 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol is CCCCC(O)CSC1CC2C=CC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol?
The InChIKey is YNJCBUFCIOWJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-2-3-4-9(13)8-15-12-7-10-5-6-11(12)14-10/h5-6,9-13H,2-4,7-8H2,1H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol?
1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol has a molecular weight of 228.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-2-ol is sourced from PubChem (CID 20649872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).