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

C9H9F3N2OS — CID 170478940

IUPAC5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C=CCCS
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)7-6(3-1-2-4-16)8(15)14-5-13-7/h1,3,5,16H,2,4H2,(H,13,14,15)
InChIKeyXGQSUBIQHDGTDG-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.12
Rot. Bonds3

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

5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 170478940) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID170478940
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C=CCCS
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)7-6(3-1-2-4-16)8(15)14-5-13-7/h1,3,5,16H,2,4H2,(H,13,14,15)
InChIKeyXGQSUBIQHDGTDG-UHFFFAOYSA-N
XLogP2.12
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 170478940) is 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)F)c1C=CCCS.
What is the InChIKey of 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is XGQSUBIQHDGTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c10-9(11,12)7-6(3-1-2-4-16)8(15)14-5-13-7/h1,3,5,16H,2,4H2,(H,13,14,15).
What are the key properties of 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 250.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170478940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).