2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione

C11H8ClN3O4S — CID 805029

IUPAC2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(SCc2c(Cl)cccc2[N+](=O)[O-])=N1
InChIInChI=1S/C11H8ClN3O4S/c12-7-2-1-3-8(15(18)19)6(7)5-20-11-13-9(16)4-10(17)14-11/h1-3H,4-5H2,(H,13,14,16,17)
InChIKeyLYSUNTMJVSYFCI-UHFFFAOYSA-N
MW313.72 g/mol
LogP1.88
Rot. Bonds3

About 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione

2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione (PubChem CID 805029) has the molecular formula C11H8ClN3O4S and a molecular weight of 313.72 g/mol. Its IUPAC name is 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione
PubChem CID805029
Molecular FormulaC11H8ClN3O4S
Molecular Weight313.72 g/mol
Exact Mass312.99
IUPAC Name2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(SCc2c(Cl)cccc2[N+](=O)[O-])=N1
InChIInChI=1S/C11H8ClN3O4S/c12-7-2-1-3-8(15(18)19)6(7)5-20-11-13-9(16)4-10(17)14-11/h1-3H,4-5H2,(H,13,14,16,17)
InChIKeyLYSUNTMJVSYFCI-UHFFFAOYSA-N
XLogP1.88
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione (CID 805029) is 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione is O=C1CC(=O)NC(SCc2c(Cl)cccc2[N+](=O)[O-])=N1.
What is the InChIKey of 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione?
The InChIKey is LYSUNTMJVSYFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4S/c12-7-2-1-3-8(15(18)19)6(7)5-20-11-13-9(16)4-10(17)14-11/h1-3H,4-5H2,(H,13,14,16,17).
What are the key properties of 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione?
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione has a molecular weight of 313.72 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 805029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).