4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one

C8H10N2O2S — CID 170477983

IUPAC4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C=CCCS
InChIInChI=1S/C8H10N2O2S/c11-7-6(3-1-2-4-13)8(12)10-5-9-7/h1,3,5,13H,2,4H2,(H2,9,10,11,12)
InChIKeyXRZUDNDZNNABDB-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.81
Rot. Bonds3

About 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one

4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one (PubChem CID 170477983) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one
PubChem CID170477983
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C=CCCS
InChIInChI=1S/C8H10N2O2S/c11-7-6(3-1-2-4-13)8(12)10-5-9-7/h1,3,5,13H,2,4H2,(H2,9,10,11,12)
InChIKeyXRZUDNDZNNABDB-UHFFFAOYSA-N
XLogP0.81
TPSA65.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
CID 170479775
5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one
CID 171873778
3-amino-5-(4-sulfanylbut-1-enyl)-1H-pyridin-2-one
CID 170477986
4-hydroxy-5-(2-methoxyiminoethyl)-1H-pyrimidin-6-one
CID 141348962
methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170501498
4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrimidin-6-one;propane
CID 142610528
5-methyl-1H-imidazol-4-ol
CID 54352844
2-(4-sulfanylbut-1-enyl)phenol
CID 170477733
4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one
CID 86708082
5-ethenyl-4-methyl-1H-pyrimidin-6-one
CID 142197418
5-(4-hydroxy-1H-imidazol-5-yl)-1H-imidazol-4-ol
CID 57358885
5-[2-(1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-2-oxoethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 154783994

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one (CID 170477983) is 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(O)c1C=CCCS.
What is the InChIKey of 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one?
The InChIKey is XRZUDNDZNNABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c11-7-6(3-1-2-4-13)8(12)10-5-9-7/h1,3,5,13H,2,4H2,(H2,9,10,11,12).
What are the key properties of 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one?
4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one has a molecular weight of 198.25 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170477983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).