6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane

C7H6Cl4N2OS2 — CID 21444428

IUPAC6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane
SMILESCc1cc(=O)[nH]c(=S)[nH]1.ClC1(Cl)SC1(Cl)Cl
InChIInChI=1S/C5H6N2OS.C2Cl4S/c1-3-2-4(8)7-5(9)6-3;3-1(4)2(5,6)7-1/h2H,1H3,(H2,6,7,8,9);
InChIKeyDUIUNMUCROGPKO-UHFFFAOYSA-N
MW340.08 g/mol
LogP3.74
Rot. Bonds

About 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane

6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane (PubChem CID 21444428) has the molecular formula C7H6Cl4N2OS2 and a molecular weight of 340.08 g/mol. Its IUPAC name is 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane.

Molecular Properties

Compound Name6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane
PubChem CID21444428
Molecular FormulaC7H6Cl4N2OS2
Molecular Weight340.08 g/mol
Exact Mass337.87
IUPAC Name6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane
SMILESCc1cc(=O)[nH]c(=S)[nH]1.ClC1(Cl)SC1(Cl)Cl
InChIInChI=1S/C5H6N2OS.C2Cl4S/c1-3-2-4(8)7-5(9)6-3;3-1(4)2(5,6)7-1/h2H,1H3,(H2,6,7,8,9);
InChIKeyDUIUNMUCROGPKO-UHFFFAOYSA-N
XLogP3.74
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane?
The IUPAC name of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane (CID 21444428) is 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane.
What is the SMILES notation for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane?
The canonical SMILES for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane is Cc1cc(=O)[nH]c(=S)[nH]1.ClC1(Cl)SC1(Cl)Cl.
What is the InChIKey of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane?
The InChIKey is DUIUNMUCROGPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS.C2Cl4S/c1-3-2-4(8)7-5(9)6-3;3-1(4)2(5,6)7-1/h2H,1H3,(H2,6,7,8,9);.
What are the key properties of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane?
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane has a molecular weight of 340.08 g/mol, XLogP of 3.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane is sourced from PubChem (CID 21444428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).