2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid

C15H21NO4S — CID 102884376

IUPAC2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCS(=O)(=O)CC2C)cc1
InChIInChI=1S/C15H21NO4S/c1-11-10-21(19,20)8-7-16(11)9-13-3-5-14(6-4-13)12(2)15(17)18/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)
InChIKeySSYKWNDIXOXSND-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.49
Rot. Bonds4

About 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid

2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid (PubChem CID 102884376) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
PubChem CID102884376
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCS(=O)(=O)CC2C)cc1
InChIInChI=1S/C15H21NO4S/c1-11-10-21(19,20)8-7-16(11)9-13-3-5-14(6-4-13)12(2)15(17)18/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)
InChIKeySSYKWNDIXOXSND-UHFFFAOYSA-N
XLogP1.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 102884412
2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid
CID 105346217
3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 102887157
2-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)phenyl]propanoic acid
CID 105346070
2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
CID 112751047
2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 102959361
2-[4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]propanoic acid
CID 105346038
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)propan-1-ol
CID 102886658
3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
CID 102884244
[5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 102886414

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid (CID 102884376) is 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN2CCS(=O)(=O)CC2C)cc1.
What is the InChIKey of 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid?
The InChIKey is SSYKWNDIXOXSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-10-21(19,20)8-7-16(11)9-13-3-5-14(6-4-13)12(2)15(17)18/h3-6,11-12H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid?
2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 102884376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).