2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one

C12H11N3O3S — CID 822155

IUPAC2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C12H11N3O3S/c16-11-5-7-13-12(14-11)19-8-6-9-1-3-10(4-2-9)15(17)18/h1-5,7H,6,8H2,(H,13,14,16)
InChIKeySFZKAXJQUSVNPN-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.01
Rot. Bonds5

About 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one

2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 822155) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID822155
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C12H11N3O3S/c16-11-5-7-13-12(14-11)19-8-6-9-1-3-10(4-2-9)15(17)18/h1-5,7H,6,8H2,(H,13,14,16)
InChIKeySFZKAXJQUSVNPN-UHFFFAOYSA-N
XLogP2.01
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one (CID 822155) is 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SCCc2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is SFZKAXJQUSVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-11-5-7-13-12(14-11)19-8-6-9-1-3-10(4-2-9)15(17)18/h1-5,7H,6,8H2,(H,13,14,16).
What are the key properties of 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 277.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 822155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).