(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone

C12H13FO3S — CID 115336304

IUPAC(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H13FO3S/c1-8-4-10(6-11(13)5-8)12(14)9-2-3-17(15,16)7-9/h4-6,9H,2-3,7H2,1H3
InChIKeyZLIUGLPDTFITQK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.75
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone

(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone (PubChem CID 115336304) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
PubChem CID115336304
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H13FO3S/c1-8-4-10(6-11(13)5-8)12(14)9-2-3-17(15,16)7-9/h4-6,9H,2-3,7H2,1H3
InChIKeyZLIUGLPDTFITQK-UHFFFAOYSA-N
XLogP1.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothiolan-3-yl)-(2-methylquinolin-6-yl)methanone
CID 115336329
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64906044
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 64911099
cyclobutyl-(3,5-dimethylphenyl)methanone
CID 24724134
(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 102826509
(2-aminocyclohexyl)-(3-fluoro-5-methylphenyl)methanone
CID 116579834
(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone
CID 64913805
(1,1-dioxothiolan-3-yl)-(4-methylfuran-3-yl)methanone
CID 131071085
[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 100619159
cyclohexyl-(3,5-difluorophenyl)methanone
CID 24724213

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone (CID 115336304) is (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone is Cc1cc(F)cc(C(=O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is ZLIUGLPDTFITQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-8-4-10(6-11(13)5-8)12(14)9-2-3-17(15,16)7-9/h4-6,9H,2-3,7H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone?
(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 256.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 115336304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).