2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol

C8H12OS — CID 68585629

IUPAC2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol
SMILESOCCC1CC2C=CC1S2
InChIInChI=1S/C8H12OS/c9-4-3-6-5-7-1-2-8(6)10-7/h1-2,6-9H,3-5H2
InChIKeyZWAWAZKHCRLAGA-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.43
Rot. Bonds2

About 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol

2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol (PubChem CID 68585629) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol.

Molecular Properties

Compound Name2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol
PubChem CID68585629
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol
SMILESOCCC1CC2C=CC1S2
InChIInChI=1S/C8H12OS/c9-4-3-6-5-7-1-2-8(6)10-7/h1-2,6-9H,3-5H2
InChIKeyZWAWAZKHCRLAGA-UHFFFAOYSA-N
XLogP1.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.43
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 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol?
The IUPAC name of 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol (CID 68585629) is 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol.
What is the SMILES notation for 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol?
The canonical SMILES for 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol is OCCC1CC2C=CC1S2.
What is the InChIKey of 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol?
The InChIKey is ZWAWAZKHCRLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c9-4-3-6-5-7-1-2-8(6)10-7/h1-2,6-9H,3-5H2.
What are the key properties of 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol?
2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol has a molecular weight of 156.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol is sourced from PubChem (CID 68585629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).