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

C13H22O2S — CID 20649909

IUPAC2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol
SMILESCCCCC(CO)SCC1CC2C=CC1O2
InChIInChI=1S/C13H22O2S/c1-2-3-4-12(8-14)16-9-10-7-11-5-6-13(10)15-11/h5-6,10-14H,2-4,7-9H2,1H3
InChIKeyYTMLODBNFGVTJV-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.61
Rot. Bonds7

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

2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol (PubChem CID 20649909) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol
PubChem CID20649909
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol
SMILESCCCCC(CO)SCC1CC2C=CC1O2
InChIInChI=1S/C13H22O2S/c1-2-3-4-12(8-14)16-9-10-7-11-5-6-13(10)15-11/h5-6,10-14H,2-4,7-9H2,1H3
InChIKeyYTMLODBNFGVTJV-UHFFFAOYSA-N
XLogP2.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.61
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-ylmethylsulfanyl)hexan-1-ol?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol (CID 20649909) is 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol is CCCCC(CO)SCC1CC2C=CC1O2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol?
The InChIKey is YTMLODBNFGVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-3-4-12(8-14)16-9-10-7-11-5-6-13(10)15-11/h5-6,10-14H,2-4,7-9H2,1H3.
What are the key properties of 2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol?
2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-1-ol has a molecular weight of 242.38 g/mol, XLogP of 2.61, 7 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-ylmethylsulfanyl)hexan-1-ol is sourced from PubChem (CID 20649909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).