7-thiabicyclo[2.2.1]hept-5-en-2-ol

C6H8OS — CID 22618973

IUPAC7-thiabicyclo[2.2.1]hept-5-en-2-ol
SMILESOC1CC2C=CC1S2
InChIInChI=1S/C6H8OS/c7-5-3-4-1-2-6(5)8-4/h1-2,4-7H,3H2
InChIKeyQLHHXFUYGDZIQL-UHFFFAOYSA-N
MW128.20 g/mol
LogP0.79
Rot. Bonds

About 7-thiabicyclo[2.2.1]hept-5-en-2-ol

7-thiabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 22618973) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 7-thiabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name7-thiabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID22618973
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name7-thiabicyclo[2.2.1]hept-5-en-2-ol
SMILESOC1CC2C=CC1S2
InChIInChI=1S/C6H8OS/c7-5-3-4-1-2-6(5)8-4/h1-2,4-7H,3H2
InChIKeyQLHHXFUYGDZIQL-UHFFFAOYSA-N
XLogP0.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.79
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 7-thiabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of 7-thiabicyclo[2.2.1]hept-5-en-2-ol (CID 22618973) is 7-thiabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for 7-thiabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for 7-thiabicyclo[2.2.1]hept-5-en-2-ol is OC1CC2C=CC1S2.
What is the InChIKey of 7-thiabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is QLHHXFUYGDZIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c7-5-3-4-1-2-6(5)8-4/h1-2,4-7H,3H2.
What are the key properties of 7-thiabicyclo[2.2.1]hept-5-en-2-ol?
7-thiabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 128.20 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 22618973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).