2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone

C12H9FN2OS — CID 66070805

IUPAC2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone
SMILESO=C(CSc1cccc(F)c1)c1cncnc1
InChIInChI=1S/C12H9FN2OS/c13-10-2-1-3-11(4-10)17-7-12(16)9-5-14-8-15-6-9/h1-6,8H,7H2
InChIKeyXMWRVUBIGFIRGE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.59
Rot. Bonds4

About 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone

2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone (PubChem CID 66070805) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone
PubChem CID66070805
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone
SMILESO=C(CSc1cccc(F)c1)c1cncnc1
InChIInChI=1S/C12H9FN2OS/c13-10-2-1-3-11(4-10)17-7-12(16)9-5-14-8-15-6-9/h1-6,8H,7H2
InChIKeyXMWRVUBIGFIRGE-UHFFFAOYSA-N
XLogP2.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone
CID 66144723
1-(4-fluoro-3-methylphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072671
1-(3-fluorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43226526
2-(3-fluorophenyl)sulfanyl-1-quinolin-5-ylethanone
CID 81197710
2-(3,4-dimethoxyphenyl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 91880258
1-(4-fluorophenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66070184
1-(7-fluoro-1-benzofuran-2-yl)-2-(3-fluorophenyl)sulfanylethanone
CID 114725527
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248
1-(3-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43226534
1-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072256
N-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299396
1-(3-fluorophenyl)-2-(2-fluorophenyl)sulfanylethanone
CID 43226528

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone (CID 66070805) is 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone is O=C(CSc1cccc(F)c1)c1cncnc1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone?
The InChIKey is XMWRVUBIGFIRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c13-10-2-1-3-11(4-10)17-7-12(16)9-5-14-8-15-6-9/h1-6,8H,7H2.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone?
2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone has a molecular weight of 248.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone is sourced from PubChem (CID 66070805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).