(3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione

C9H9NOS — CID 143606054

IUPAC(3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione
SMILESC=C/C=c1\c(=C)cc(O)[nH]c1=S
InChIInChI=1S/C9H9NOS/c1-3-4-7-6(2)5-8(11)10-9(7)12/h3-5,11H,1-2H2,(H,10,12)/b7-4+
InChIKeyAFPIUYSBERLUIS-QPJJXVBHSA-N
MW179.24 g/mol
LogP0.83
Rot. Bonds1

About (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione

(3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione (PubChem CID 143606054) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione.

Molecular Properties

Compound Name(3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione
PubChem CID143606054
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name(3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione
SMILESC=C/C=c1\c(=C)cc(O)[nH]c1=S
InChIInChI=1S/C9H9NOS/c1-3-4-7-6(2)5-8(11)10-9(7)12/h3-5,11H,1-2H2,(H,10,12)/b7-4+
InChIKeyAFPIUYSBERLUIS-QPJJXVBHSA-N
XLogP0.83
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione?
The IUPAC name of (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione (CID 143606054) is (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione.
What is the SMILES notation for (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione?
The canonical SMILES for (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione is C=C/C=c1\c(=C)cc(O)[nH]c1=S.
What is the InChIKey of (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione?
The InChIKey is AFPIUYSBERLUIS-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H9NOS/c1-3-4-7-6(2)5-8(11)10-9(7)12/h3-5,11H,1-2H2,(H,10,12)/b7-4+.
What are the key properties of (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione?
(3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione has a molecular weight of 179.24 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-hydroxy-4-methylidene-3-prop-2-enylidene-1H-pyridine-2-thione is sourced from PubChem (CID 143606054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).