2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol

C10H14OS — CID 10487691

IUPAC2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol
SMILESOCCSCC1=C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H14OS/c11-3-4-12-7-10-6-8-1-2-9(10)5-8/h1-2,6,8-9,11H,3-5,7H2/t8-,9+/m0/s1
InChIKeyVJHVGZPCVICZQM-DTWKUNHWSA-N
MW182.29 g/mol
LogP1.84
Rot. Bonds4

About 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol

2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol (PubChem CID 10487691) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol
PubChem CID10487691
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol
SMILESOCCSCC1=C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H14OS/c11-3-4-12-7-10-6-8-1-2-9(10)5-8/h1-2,6,8-9,11H,3-5,7H2/t8-,9+/m0/s1
InChIKeyVJHVGZPCVICZQM-DTWKUNHWSA-N
XLogP1.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol (CID 10487691) is 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol is OCCSCC1=C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol?
The InChIKey is VJHVGZPCVICZQM-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14OS/c11-3-4-12-7-10-6-8-1-2-9(10)5-8/h1-2,6,8-9,11H,3-5,7H2/t8-,9+/m0/s1.
What are the key properties of 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol?
2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol has a molecular weight of 182.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methylsulfanyl]ethanol is sourced from PubChem (CID 10487691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).