6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol

C6H6O2S — CID 174166673

IUPAC6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol
SMILESOCC1(O)c2cscc21
InChIInChI=1S/C6H6O2S/c7-3-6(8)4-1-9-2-5(4)6/h1-2,7-8H,3H2
InChIKeyMRRLHOKBOOPKKX-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.29
Rot. Bonds1

About 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol

6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol (PubChem CID 174166673) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol
PubChem CID174166673
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol
SMILESOCC1(O)c2cscc21
InChIInChI=1S/C6H6O2S/c7-3-6(8)4-1-9-2-5(4)6/h1-2,7-8H,3H2
InChIKeyMRRLHOKBOOPKKX-UHFFFAOYSA-N
XLogP0.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-Hydroxyethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol
CID 174708296
1-(4-Methylthiophen-3-yl)ethane-1,2-diol
CID 165978404

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol?
The IUPAC name of 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol (CID 174166673) is 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol.
What is the SMILES notation for 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol?
The canonical SMILES for 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol is OCC1(O)c2cscc21.
What is the InChIKey of 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol?
The InChIKey is MRRLHOKBOOPKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c7-3-6(8)4-1-9-2-5(4)6/h1-2,7-8H,3H2.
What are the key properties of 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol?
6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol has a molecular weight of 142.18 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-thiabicyclo[3.1.0]hexa-1,4-dien-6-ol is sourced from PubChem (CID 174166673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).