1-sulfanylcyclohexa-3,5-diene-1,2-diol

C6H8O2S — CID 164981953

IUPAC1-sulfanylcyclohexa-3,5-diene-1,2-diol
SMILESOC1C=CC=CC1(O)S
InChIInChI=1S/C6H8O2S/c7-5-3-1-2-4-6(5,8)9/h1-5,7-9H
InChIKeyFPUCSEWUMQUAFO-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.09
Rot. Bonds

About 1-sulfanylcyclohexa-3,5-diene-1,2-diol

1-sulfanylcyclohexa-3,5-diene-1,2-diol (PubChem CID 164981953) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 1-sulfanylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1-sulfanylcyclohexa-3,5-diene-1,2-diol
PubChem CID164981953
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name1-sulfanylcyclohexa-3,5-diene-1,2-diol
SMILESOC1C=CC=CC1(O)S
InChIInChI=1S/C6H8O2S/c7-5-3-1-2-4-6(5,8)9/h1-5,7-9H
InChIKeyFPUCSEWUMQUAFO-UHFFFAOYSA-N
XLogP0.09
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1-sulfanylcyclohexa-3,5-diene-1,2-diol (CID 164981953) is 1-sulfanylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1-sulfanylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1-sulfanylcyclohexa-3,5-diene-1,2-diol is OC1C=CC=CC1(O)S.
What is the InChIKey of 1-sulfanylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is FPUCSEWUMQUAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c7-5-3-1-2-4-6(5,8)9/h1-5,7-9H.
What are the key properties of 1-sulfanylcyclohexa-3,5-diene-1,2-diol?
1-sulfanylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 144.19 g/mol, XLogP of 0.09, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 164981953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).