2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid

C7H14N2O4S — CID 84788623

IUPAC2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid
SMILESCC(C(=O)O)N1CCCN(C)S1(=O)=O
InChIInChI=1S/C7H14N2O4S/c1-6(7(10)11)9-5-3-4-8(2)14(9,12)13/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeySFNQVRIKGVRXLQ-UHFFFAOYSA-N
MW222.27 g/mol
LogP-0.66
Rot. Bonds2

About 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid

2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid (PubChem CID 84788623) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid
PubChem CID84788623
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid
SMILESCC(C(=O)O)N1CCCN(C)S1(=O)=O
InChIInChI=1S/C7H14N2O4S/c1-6(7(10)11)9-5-3-4-8(2)14(9,12)13/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeySFNQVRIKGVRXLQ-UHFFFAOYSA-N
XLogP-0.66
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
(2R)-2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 127263393
2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 45074903
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62312460
2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid
CID 79406804
1,1,2-trimethyl-6-propan-2-yl-1,2,6-thiadiazinane
CID 177204481
3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanoic acid
CID 43361089
2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
CID 58654629
2-(3,4-dimethylpiperazin-1-yl)propanoic acid
CID 63609228
2-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid
CID 80695764
(2S)-2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]propanoic acid
CID 58738115
(2R)-2-(2-cyclopropyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58738014

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid?
The IUPAC name of 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid (CID 84788623) is 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid?
The canonical SMILES for 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid is CC(C(=O)O)N1CCCN(C)S1(=O)=O.
What is the InChIKey of 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid?
The InChIKey is SFNQVRIKGVRXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-6(7(10)11)9-5-3-4-8(2)14(9,12)13/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid?
2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid has a molecular weight of 222.27 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)propanoic acid is sourced from PubChem (CID 84788623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).