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

C14H19NO4S — CID 105345698

IUPAC2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H19NO4S/c1-11(14(16)17)13-4-2-12(3-5-13)10-15-6-8-20(18,19)9-7-15/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyLXMDKBMPWXJMOW-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.11
Rot. Bonds4

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

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid (PubChem CID 105345698) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
PubChem CID105345698
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H19NO4S/c1-11(14(16)17)13-4-2-12(3-5-13)10-15-6-8-20(18,19)9-7-15/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyLXMDKBMPWXJMOW-UHFFFAOYSA-N
XLogP1.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603
2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 102884376
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
CID 105345641
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345668
2-[4-[(4-ethoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345726
2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 102959361
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid
CID 105345955
1-methylidene-4-[(4-propan-2-ylphenyl)methyl]-1,4-thiazinane 1-oxide
CID 158612110
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909190
N-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105347084

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid (CID 105345698) is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid?
The InChIKey is LXMDKBMPWXJMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11(14(16)17)13-4-2-12(3-5-13)10-15-6-8-20(18,19)9-7-15/h2-5,11H,6-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid?
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).