[3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol

C8H12O2S — CID 139912322

IUPAC[3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESOCC1C2C=CC(S2)C1CO
InChIInChI=1S/C8H12O2S/c9-3-5-6(4-10)8-2-1-7(5)11-8/h1-2,5-10H,3-4H2
InChIKeyCGYRZUYCGHZOGL-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.26
Rot. Bonds2

About [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol

[3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol (PubChem CID 139912322) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol
PubChem CID139912322
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name[3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESOCC1C2C=CC(S2)C1CO
InChIInChI=1S/C8H12O2S/c9-3-5-6(4-10)8-2-1-7(5)11-8/h1-2,5-10H,3-4H2
InChIKeyCGYRZUYCGHZOGL-UHFFFAOYSA-N
XLogP0.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
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 [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol (CID 139912322) is [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol is OCC1C2C=CC(S2)C1CO.
What is the InChIKey of [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The InChIKey is CGYRZUYCGHZOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c9-3-5-6(4-10)8-2-1-7(5)11-8/h1-2,5-10H,3-4H2.
What are the key properties of [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol?
[3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol has a molecular weight of 172.25 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]methanol is sourced from PubChem (CID 139912322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).