6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione

C12H10Cl2N2O2S — CID 1211448

IUPAC6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1
InChIInChI=1S/C12H10Cl2N2O2S/c13-9-2-1-7(3-10(9)14)5-19-6-8-4-11(17)16-12(18)15-8/h1-4H,5-6H2,(H2,15,16,17,18)
InChIKeyCKPLZBGDXXLAMH-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.80
Rot. Bonds4

About 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione

6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione (PubChem CID 1211448) has the molecular formula C12H10Cl2N2O2S and a molecular weight of 317.20 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione
PubChem CID1211448
Molecular FormulaC12H10Cl2N2O2S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1
InChIInChI=1S/C12H10Cl2N2O2S/c13-9-2-1-7(3-10(9)14)5-19-6-8-4-11(17)16-12(18)15-8/h1-4H,5-6H2,(H2,15,16,17,18)
InChIKeyCKPLZBGDXXLAMH-UHFFFAOYSA-N
XLogP2.80
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione (CID 1211448) is 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione is O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CKPLZBGDXXLAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S/c13-9-2-1-7(3-10(9)14)5-19-6-8-4-11(17)16-12(18)15-8/h1-4H,5-6H2,(H2,15,16,17,18).
What are the key properties of 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione?
6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 317.20 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 1211448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).