1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol

C12H14O6S — CID 137370403

IUPAC1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol
SMILESOC1=CC=CC(O)(SC2(O)C=CC=C(O)C2O)C1O
InChIInChI=1S/C12H14O6S/c13-7-3-1-5-11(17,9(7)15)19-12(18)6-2-4-8(14)10(12)16/h1-6,9-10,13-18H
InChIKeyBJTDYUCVIPLXCE-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.16
Rot. Bonds2

About 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol

1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol (PubChem CID 137370403) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol.

Molecular Properties

Compound Name1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol
PubChem CID137370403
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol
SMILESOC1=CC=CC(O)(SC2(O)C=CC=C(O)C2O)C1O
InChIInChI=1S/C12H14O6S/c13-7-3-1-5-11(17,9(7)15)19-12(18)6-2-4-8(14)10(12)16/h1-6,9-10,13-18H
InChIKeyBJTDYUCVIPLXCE-UHFFFAOYSA-N
XLogP-0.16
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol?
The IUPAC name of 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol (CID 137370403) is 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol.
What is the SMILES notation for 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol?
The canonical SMILES for 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol is OC1=CC=CC(O)(SC2(O)C=CC=C(O)C2O)C1O.
What is the InChIKey of 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol?
The InChIKey is BJTDYUCVIPLXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c13-7-3-1-5-11(17,9(7)15)19-12(18)6-2-4-8(14)10(12)16/h1-6,9-10,13-18H.
What are the key properties of 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol?
1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol has a molecular weight of 286.31 g/mol, XLogP of -0.16, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5,6-trihydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-3,5-diene-1,2,3-triol is sourced from PubChem (CID 137370403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).