(3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol

C6H8O2S — CID 118535488

IUPAC(3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol
SMILESOC1=C[C@H](S)[C@H](O)C=C1
InChIInChI=1S/C6H8O2S/c7-4-1-2-5(8)6(9)3-4/h1-3,5-9H/t5-,6+/m1/s1
InChIKeyBTMLUKLTCDVOCZ-RITPCOANSA-N
MW144.19 g/mol
LogP0.66
Rot. Bonds

About (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol

(3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol (PubChem CID 118535488) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name(3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol
PubChem CID118535488
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name(3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol
SMILESOC1=C[C@H](S)[C@H](O)C=C1
InChIInChI=1S/C6H8O2S/c7-4-1-2-5(8)6(9)3-4/h1-3,5-9H/t5-,6+/m1/s1
InChIKeyBTMLUKLTCDVOCZ-RITPCOANSA-N
XLogP0.66
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 ≤ 50.66
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 (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol?
The IUPAC name of (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol (CID 118535488) is (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol is OC1=C[C@H](S)[C@H](O)C=C1.
What is the InChIKey of (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol?
The InChIKey is BTMLUKLTCDVOCZ-RITPCOANSA-N. The full InChI is InChI=1S/C6H8O2S/c7-4-1-2-5(8)6(9)3-4/h1-3,5-9H/t5-,6+/m1/s1.
What are the key properties of (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol?
(3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol has a molecular weight of 144.19 g/mol, XLogP of 0.66, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-sulfanylcyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 118535488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).