2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one

C11H8FIN2OS — CID 66316790

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2cccc(F)c2)ncc1I
InChIInChI=1S/C11H8FIN2OS/c12-7-2-1-3-8(4-7)17-6-10-14-5-9(13)11(16)15-10/h1-5H,6H2,(H,14,15,16)
InChIKeyKPJSAGGJHWSJQW-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.81
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one

2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 66316790) has the molecular formula C11H8FIN2OS and a molecular weight of 362.17 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one
PubChem CID66316790
Molecular FormulaC11H8FIN2OS
Molecular Weight362.17 g/mol
Exact Mass361.94
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2cccc(F)c2)ncc1I
InChIInChI=1S/C11H8FIN2OS/c12-7-2-1-3-8(4-7)17-6-10-14-5-9(13)11(16)15-10/h1-5H,6H2,(H,14,15,16)
InChIKeyKPJSAGGJHWSJQW-UHFFFAOYSA-N
XLogP2.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one (CID 66316790) is 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(CSc2cccc(F)c2)ncc1I.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KPJSAGGJHWSJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FIN2OS/c12-7-2-1-3-8(4-7)17-6-10-14-5-9(13)11(16)15-10/h1-5H,6H2,(H,14,15,16).
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one?
2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.17 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66316790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).