2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one

C10H6FN3O3S — CID 80748991

IUPAC2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cc(F)cc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C10H6FN3O3S/c11-6-3-7(14(16)17)5-8(4-6)18-10-12-2-1-9(15)13-10/h1-5H,(H,12,13,15)
InChIKeyBSLIFQJRKYGRDN-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.97
Rot. Bonds3

About 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one

2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 80748991) has the molecular formula C10H6FN3O3S and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID80748991
Molecular FormulaC10H6FN3O3S
Molecular Weight267.24 g/mol
Exact Mass267.01
IUPAC Name2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cc(F)cc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C10H6FN3O3S/c11-6-3-7(14(16)17)5-8(4-6)18-10-12-2-1-9(15)13-10/h1-5H,(H,12,13,15)
InChIKeyBSLIFQJRKYGRDN-UHFFFAOYSA-N
XLogP1.97
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.97
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-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one (CID 80748991) is 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one is O=c1ccnc(Sc2cc(F)cc([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is BSLIFQJRKYGRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN3O3S/c11-6-3-7(14(16)17)5-8(4-6)18-10-12-2-1-9(15)13-10/h1-5H,(H,12,13,15).
What are the key properties of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one?
2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 267.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 80748991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).