2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone

C12H13FOS2 — CID 122399001

IUPAC2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone
SMILESO=C(CC1SCCCS1)c1ccccc1F
InChIInChI=1S/C12H13FOS2/c13-10-5-2-1-4-9(10)11(14)8-12-15-6-3-7-16-12/h1-2,4-5,12H,3,6-8H2
InChIKeyJFAAGHJAPXLQPX-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.59
Rot. Bonds3

About 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone

2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone (PubChem CID 122399001) has the molecular formula C12H13FOS2 and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone
PubChem CID122399001
Molecular FormulaC12H13FOS2
Molecular Weight256.37 g/mol
Exact Mass256.04
IUPAC Name2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone
SMILESO=C(CC1SCCCS1)c1ccccc1F
InChIInChI=1S/C12H13FOS2/c13-10-5-2-1-4-9(10)11(14)8-12-15-6-3-7-16-12/h1-2,4-5,12H,3,6-8H2
InChIKeyJFAAGHJAPXLQPX-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-2-yl)-1-(2-fluorophenyl)ethanone
CID 84664669
2-(azepan-2-yl)-1-(2-fluorophenyl)ethanone
CID 79538703
2-cyclopentyloxy-1-(2-fluorophenyl)ethanone
CID 43799397
2-cyclopentylsulfinyl-1-(2-fluorophenyl)ethanone
CID 64639778
1-(2-fluorophenyl)pentane-1,3-dione
CID 28896114
1-(2-fluorophenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103558764
1-(2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2422526
1-(2-fluorophenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 5149362
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744518
4-(2-fluorophenyl)-2,4-dioxobutanoic acid
CID 23090222
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-fluorophenyl)propan-1-one
CID 65324258

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone (CID 122399001) is 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone is O=C(CC1SCCCS1)c1ccccc1F.
What is the InChIKey of 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone?
The InChIKey is JFAAGHJAPXLQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS2/c13-10-5-2-1-4-9(10)11(14)8-12-15-6-3-7-16-12/h1-2,4-5,12H,3,6-8H2.
What are the key properties of 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone?
2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone has a molecular weight of 256.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithian-2-yl)-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 122399001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).