6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione

C10H7ClN2O2S — CID 12886702

IUPAC6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Sc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)16-9-5-8(14)12-10(15)13-9/h1-5H,(H2,12,13,14,15)
InChIKeyWCJLPKIOCSSTMS-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.87
Rot. Bonds2

About 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione

6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione (PubChem CID 12886702) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione
PubChem CID12886702
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Sc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)16-9-5-8(14)12-10(15)13-9/h1-5H,(H2,12,13,14,15)
InChIKeyWCJLPKIOCSSTMS-UHFFFAOYSA-N
XLogP1.87
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione (CID 12886702) is 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione is O=c1cc(Sc2ccc(Cl)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione?
The InChIKey is WCJLPKIOCSSTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)16-9-5-8(14)12-10(15)13-9/h1-5H,(H2,12,13,14,15).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione?
6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione has a molecular weight of 254.70 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 12886702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).