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

C7H8N2OS2 — CID 3474621

IUPACS-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate
SMILESCC(=O)Sc1cc(C)[nH]c(=S)n1
InChIInChI=1S/C7H8N2OS2/c1-4-3-6(12-5(2)10)9-7(11)8-4/h3H,1-2H3,(H,8,9,11)
InChIKeyFBFMYVYADJTMEE-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.09
Rot. Bonds1

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

S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate (PubChem CID 3474621) has the molecular formula C7H8N2OS2 and a molecular weight of 200.29 g/mol. Its IUPAC name is S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate.

Molecular Properties

Compound NameS-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate
PubChem CID3474621
Molecular FormulaC7H8N2OS2
Molecular Weight200.29 g/mol
Exact Mass200.01
IUPAC NameS-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate
SMILESCC(=O)Sc1cc(C)[nH]c(=S)n1
InChIInChI=1S/C7H8N2OS2/c1-4-3-6(12-5(2)10)9-7(11)8-4/h3H,1-2H3,(H,8,9,11)
InChIKeyFBFMYVYADJTMEE-UHFFFAOYSA-N
XLogP2.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.09
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) ethanethioate?
The IUPAC name of S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate (CID 3474621) is S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate.
What is the SMILES notation for S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate?
The canonical SMILES for S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate is CC(=O)Sc1cc(C)[nH]c(=S)n1.
What is the InChIKey of S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate?
The InChIKey is FBFMYVYADJTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS2/c1-4-3-6(12-5(2)10)9-7(11)8-4/h3H,1-2H3,(H,8,9,11).
What are the key properties of S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate?
S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate has a molecular weight of 200.29 g/mol, XLogP of 2.09, 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) ethanethioate is sourced from PubChem (CID 3474621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).