5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one

C10H6ClFN2OS — CID 114791314

IUPAC5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2cccc(F)c2)c1Cl
InChIInChI=1S/C10H6ClFN2OS/c11-8-9(15)13-5-14-10(8)16-7-3-1-2-6(12)4-7/h1-5H,(H,13,14,15)
InChIKeyJCQDZZAVJDMLEX-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.71
Rot. Bonds2

About 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one

5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114791314) has the molecular formula C10H6ClFN2OS and a molecular weight of 256.69 g/mol. Its IUPAC name is 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114791314
Molecular FormulaC10H6ClFN2OS
Molecular Weight256.69 g/mol
Exact Mass255.99
IUPAC Name5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2cccc(F)c2)c1Cl
InChIInChI=1S/C10H6ClFN2OS/c11-8-9(15)13-5-14-10(8)16-7-3-1-2-6(12)4-7/h1-5H,(H,13,14,15)
InChIKeyJCQDZZAVJDMLEX-UHFFFAOYSA-N
XLogP2.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 114791314) is 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one is O=c1[nH]cnc(Sc2cccc(F)c2)c1Cl.
What is the InChIKey of 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is JCQDZZAVJDMLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2OS/c11-8-9(15)13-5-14-10(8)16-7-3-1-2-6(12)4-7/h1-5H,(H,13,14,15).
What are the key properties of 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 256.69 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).