7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol

C6H6O2S — CID 77174779

IUPAC7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol
SMILESOC1=CC=CC2(O)SC12
InChIInChI=1S/C6H6O2S/c7-4-2-1-3-6(8)5(4)9-6/h1-3,5,7-8H
InChIKeyXJNHUSFVTDWFFU-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.80
Rot. Bonds

About 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol

7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol (PubChem CID 77174779) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol.

Molecular Properties

Compound Name7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol
PubChem CID77174779
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol
SMILESOC1=CC=CC2(O)SC12
InChIInChI=1S/C6H6O2S/c7-4-2-1-3-6(8)5(4)9-6/h1-3,5,7-8H
InChIKeyXJNHUSFVTDWFFU-UHFFFAOYSA-N
XLogP0.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol?
The IUPAC name of 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol (CID 77174779) is 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol.
What is the SMILES notation for 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol?
The canonical SMILES for 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol is OC1=CC=CC2(O)SC12.
What is the InChIKey of 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol?
The InChIKey is XJNHUSFVTDWFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c7-4-2-1-3-6(8)5(4)9-6/h1-3,5,7-8H.
What are the key properties of 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol?
7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol has a molecular weight of 142.18 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiabicyclo[4.1.0]hepta-2,4-diene-1,5-diol is sourced from PubChem (CID 77174779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).