2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol

C9H14OS — CID 166706245

IUPAC2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol
SMILESCSC(O)C1CC2C=CC1C2
InChIInChI=1S/C9H14OS/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-10H,4-5H2,1H3
InChIKeyJVPPFXLIZKFHCY-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.88
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol

2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol (PubChem CID 166706245) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol
PubChem CID166706245
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol
SMILESCSC(O)C1CC2C=CC1C2
InChIInChI=1S/C9H14OS/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-10H,4-5H2,1H3
InChIKeyJVPPFXLIZKFHCY-UHFFFAOYSA-N
XLogP1.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol (CID 166706245) is 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol is CSC(O)C1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol?
The InChIKey is JVPPFXLIZKFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-10H,4-5H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol?
2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol has a molecular weight of 170.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol is sourced from PubChem (CID 166706245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).