2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone

C13H15FOS — CID 105080498

IUPAC2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
SMILESCC1(C(=O)Cc2cccc(F)c2)CCCS1
InChIInChI=1S/C13H15FOS/c1-13(6-3-7-16-13)12(15)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyPWSCNWAQMKPHSE-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.22
Rot. Bonds3

About 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone

2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone (PubChem CID 105080498) has the molecular formula C13H15FOS and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
PubChem CID105080498
Molecular FormulaC13H15FOS
Molecular Weight238.33 g/mol
Exact Mass238.08
IUPAC Name2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
SMILESCC1(C(=O)Cc2cccc(F)c2)CCCS1
InChIInChI=1S/C13H15FOS/c1-13(6-3-7-16-13)12(15)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyPWSCNWAQMKPHSE-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
CID 105124560
1-(1-aminocyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116558669
1-(2-amino-1-methylcyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116607121
1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116747889
2-(3-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450824
1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone
CID 116604489
2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749228
1-[2-(3-fluorophenyl)acetyl]-2,2-dimethylpiperidin-3-one
CID 115269279
2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone
CID 71582377
1-(1-ethoxy-4-methylcyclohexyl)-2-(3-fluorophenyl)ethanone
CID 116749463
(3-fluorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105078411
2-[(3-fluorophenyl)methyl]-2-methyl-1,3-thiazinane
CID 114834360

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone (CID 105080498) is 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone is CC1(C(=O)Cc2cccc(F)c2)CCCS1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The InChIKey is PWSCNWAQMKPHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FOS/c1-13(6-3-7-16-13)12(15)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone has a molecular weight of 238.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone is sourced from PubChem (CID 105080498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).