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

C12H20O2S — CID 20649913

IUPAC2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol
SMILESCCCCC(CO)SC1CC2C=CC1O2
InChIInChI=1S/C12H20O2S/c1-2-3-4-10(8-13)15-12-7-9-5-6-11(12)14-9/h5-6,9-13H,2-4,7-8H2,1H3
InChIKeyYKRDPHDTSGJCSS-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.37
Rot. Bonds6

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

2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol (PubChem CID 20649913) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol
PubChem CID20649913
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol
SMILESCCCCC(CO)SC1CC2C=CC1O2
InChIInChI=1S/C12H20O2S/c1-2-3-4-10(8-13)15-12-7-9-5-6-11(12)14-9/h5-6,9-13H,2-4,7-8H2,1H3
InChIKeyYKRDPHDTSGJCSS-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol (CID 20649913) is 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol is CCCCC(CO)SC1CC2C=CC1O2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol?
The InChIKey is YKRDPHDTSGJCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-2-3-4-10(8-13)15-12-7-9-5-6-11(12)14-9/h5-6,9-13H,2-4,7-8H2,1H3.
What are the key properties of 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol?
2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-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 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)hexan-1-ol is sourced from PubChem (CID 20649913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).