2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid

C7H13NO4S — CID 43164150

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
SMILESCC(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO4S/c1-6(7(9)10)8-2-4-13(11,12)5-3-8/h6H,2-5H2,1H3,(H,9,10)
InChIKeyAJQWVKGNFNNFCV-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.81
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid (PubChem CID 43164150) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
PubChem CID43164150
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
SMILESCC(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO4S/c1-6(7(9)10)8-2-4-13(11,12)5-3-8/h6H,2-5H2,1H3,(H,9,10)
InChIKeyAJQWVKGNFNNFCV-UHFFFAOYSA-N
XLogP-0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxidothiomorpholino)-3-methylbutanoic acid
CID 2767996
2-(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)acetic acid
CID 2806236
2-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid
CID 3709029
alpha-Methyl-4-thiomorpholineacetic acid
CID 43095060
2-(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)-2-methylpropanoic acid
CID 61266128
1,1-Dioxo-1lambda6-thiomorpholine-3-carboxylic acid hydrochloride
CID 75467773
Thiomorpholine-3-carboxylic acid 1,1-dioxide
CID 65173354
(2R,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid
CID 155059580
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid
CID 155059583
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801554
(1-Carboxy-2-sulfoethyl)-trimethylazanium
CID 19594107
4-Methylthiomorpholine-3-carboxylic acid
CID 21414977

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid (CID 43164150) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid is CC(C(=O)O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The InChIKey is AJQWVKGNFNNFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-6(7(9)10)8-2-4-13(11,12)5-3-8/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid is sourced from PubChem (CID 43164150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).