3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid

C13H17NO4S — CID 98039511

IUPAC3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C13H17NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-19(14,17)18/h3-4,6-7H,1-2,5,8-10H2,(H,15,16)
InChIKeyFYSTYQYZRSOEEK-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.63
Rot. Bonds4

About 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid

3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid (PubChem CID 98039511) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid
PubChem CID98039511
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C13H17NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-19(14,17)18/h3-4,6-7H,1-2,5,8-10H2,(H,15,16)
InChIKeyFYSTYQYZRSOEEK-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid
CID 82514494
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine
CID 82513963
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylpropanamide
CID 7424224
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-phenylpropanamide
CID 7627477
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-1,2-thiazolidine 1,1-dioxide
CID 166380566
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 51318715
N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide
CID 7584678
4-(1,1-dioxothiazinan-2-yl)aniline
CID 16642506
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]butanamide
CID 7424208
N-[3-(1,1-dioxothiazinan-2-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 110303569
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 166416721
5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
CID 116814423

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid (CID 98039511) is 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid?
The InChIKey is FYSTYQYZRSOEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-19(14,17)18/h3-4,6-7H,1-2,5,8-10H2,(H,15,16).
What are the key properties of 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid?
3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 98039511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).