5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid

C12H14FNO4S — CID 102884312

IUPAC5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
SMILESCC1CS(=O)(=O)CCN1c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-8-7-19(17,18)5-4-14(8)11-3-2-9(13)6-10(11)12(15)16/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeySWGNOVSXWXQDOU-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.15
Rot. Bonds2

About 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid

5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid (PubChem CID 102884312) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
PubChem CID102884312
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
SMILESCC1CS(=O)(=O)CCN1c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-8-7-19(17,18)5-4-14(8)11-3-2-9(13)6-10(11)12(15)16/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeySWGNOVSXWXQDOU-UHFFFAOYSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 107085438
(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 102884592
5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 102883514
2,4-difluoro-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882483
5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593911
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanol
CID 102884600
6-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-3-carboxylic acid
CID 102883883
(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 102884967
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]ethanone
CID 43581566
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
CID 102882511
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
CID 103499583

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid (CID 102884312) is 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid is CC1CS(=O)(=O)CCN1c1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The InChIKey is SWGNOVSXWXQDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-8-7-19(17,18)5-4-14(8)11-3-2-9(13)6-10(11)12(15)16/h2-3,6,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid is sourced from PubChem (CID 102884312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).