S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate

C7H5F3N2OS2 — CID 4217767

IUPACS-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate
SMILESCc1cc(SC(=O)C(F)(F)F)nc(=S)[nH]1
InChIInChI=1S/C7H5F3N2OS2/c1-3-2-4(12-6(14)11-3)15-5(13)7(8,9)10/h2H,1H3,(H,11,12,14)
InChIKeyGKNPRWAPOSDKPA-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.63
Rot. Bonds1

About S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate

S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate (PubChem CID 4217767) has the molecular formula C7H5F3N2OS2 and a molecular weight of 254.26 g/mol. Its IUPAC name is S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate
PubChem CID4217767
Molecular FormulaC7H5F3N2OS2
Molecular Weight254.26 g/mol
Exact Mass253.98
IUPAC NameS-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate
SMILESCc1cc(SC(=O)C(F)(F)F)nc(=S)[nH]1
InChIInChI=1S/C7H5F3N2OS2/c1-3-2-4(12-6(14)11-3)15-5(13)7(8,9)10/h2H,1H3,(H,11,12,14)
InChIKeyGKNPRWAPOSDKPA-UHFFFAOYSA-N
XLogP2.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate?
The IUPAC name of S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate (CID 4217767) is S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate is Cc1cc(SC(=O)C(F)(F)F)nc(=S)[nH]1.
What is the InChIKey of S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate?
The InChIKey is GKNPRWAPOSDKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2OS2/c1-3-2-4(12-6(14)11-3)15-5(13)7(8,9)10/h2H,1H3,(H,11,12,14).
What are the key properties of S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate?
S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate has a molecular weight of 254.26 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 4217767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).