2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C11H8Cl2N2OS2 — CID 21444414

IUPAC2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(=O)[nH]c(=S)[nH]1.Clc1ccc2c(c1Cl)S2
InChIInChI=1S/C6H2Cl2S.C5H6N2OS/c7-3-1-2-4-6(9-4)5(3)8;1-3-2-4(8)7-5(9)6-3/h1-2H;2H,1H3,(H2,6,7,8,9)
InChIKeyJIJHQQNVPJKNNV-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.20
Rot. Bonds

About 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 21444414) has the molecular formula C11H8Cl2N2OS2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID21444414
Molecular FormulaC11H8Cl2N2OS2
Molecular Weight319.24 g/mol
Exact Mass317.95
IUPAC Name2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(=O)[nH]c(=S)[nH]1.Clc1ccc2c(c1Cl)S2
InChIInChI=1S/C6H2Cl2S.C5H6N2OS/c7-3-1-2-4-6(9-4)5(3)8;1-3-2-4(8)7-5(9)6-3/h1-2H;2H,1H3,(H2,6,7,8,9)
InChIKeyJIJHQQNVPJKNNV-UHFFFAOYSA-N
XLogP4.20
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 21444414) is 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cc(=O)[nH]c(=S)[nH]1.Clc1ccc2c(c1Cl)S2.
What is the InChIKey of 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JIJHQQNVPJKNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2S.C5H6N2OS/c7-3-1-2-4-6(9-4)5(3)8;1-3-2-4(8)7-5(9)6-3/h1-2H;2H,1H3,(H2,6,7,8,9).
What are the key properties of 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 319.24 g/mol, XLogP of 4.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 21444414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).