6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione

C11H9ClN2O2S — CID 2801139

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C11H9ClN2O2S/c12-7-1-3-9(4-2-7)17-6-8-5-10(15)14-11(16)13-8/h1-5H,6H2,(H2,13,14,15,16)
InChIKeyOAEHOZZVVQMUOW-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.01
Rot. Bonds3

About 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione

6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione (PubChem CID 2801139) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
PubChem CID2801139
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C11H9ClN2O2S/c12-7-1-3-9(4-2-7)17-6-8-5-10(15)14-11(16)13-8/h1-5H,6H2,(H2,13,14,15,16)
InChIKeyOAEHOZZVVQMUOW-UHFFFAOYSA-N
XLogP2.01
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione (CID 2801139) is 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione is O=c1cc(CSc2ccc(Cl)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is OAEHOZZVVQMUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-7-1-3-9(4-2-7)17-6-8-5-10(15)14-11(16)13-8/h1-5H,6H2,(H2,13,14,15,16).
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione?
6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 268.73 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2801139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).