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

C6H8O2S — CID 163662488

IUPAC4-sulfanylcyclohexa-1,3-diene-1,2-diol
SMILESOC1=C(O)CCC(S)=C1
InChIInChI=1S/C6H8O2S/c7-5-2-1-4(9)3-6(5)8/h3,7-9H,1-2H2
InChIKeyIVORKUVVGROLJQ-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.92
Rot. Bonds

About 4-sulfanylcyclohexa-1,3-diene-1,2-diol

4-sulfanylcyclohexa-1,3-diene-1,2-diol (PubChem CID 163662488) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 4-sulfanylcyclohexa-1,3-diene-1,2-diol.

Molecular Properties

Compound Name4-sulfanylcyclohexa-1,3-diene-1,2-diol
PubChem CID163662488
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name4-sulfanylcyclohexa-1,3-diene-1,2-diol
SMILESOC1=C(O)CCC(S)=C1
InChIInChI=1S/C6H8O2S/c7-5-2-1-4(9)3-6(5)8/h3,7-9H,1-2H2
InChIKeyIVORKUVVGROLJQ-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylcyclohexa-1,3-diene-1,2-diol?
The IUPAC name of 4-sulfanylcyclohexa-1,3-diene-1,2-diol (CID 163662488) is 4-sulfanylcyclohexa-1,3-diene-1,2-diol.
What is the SMILES notation for 4-sulfanylcyclohexa-1,3-diene-1,2-diol?
The canonical SMILES for 4-sulfanylcyclohexa-1,3-diene-1,2-diol is OC1=C(O)CCC(S)=C1.
What is the InChIKey of 4-sulfanylcyclohexa-1,3-diene-1,2-diol?
The InChIKey is IVORKUVVGROLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c7-5-2-1-4(9)3-6(5)8/h3,7-9H,1-2H2.
What are the key properties of 4-sulfanylcyclohexa-1,3-diene-1,2-diol?
4-sulfanylcyclohexa-1,3-diene-1,2-diol has a molecular weight of 144.19 g/mol, XLogP of 1.92, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylcyclohexa-1,3-diene-1,2-diol is sourced from PubChem (CID 163662488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).