2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid

C9H18N2O4S — CID 58737722

IUPAC2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid
SMILESCC(C)CN1CCN(CC(=O)O)CS1(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-8(2)5-11-4-3-10(6-9(12)13)7-16(11,14)15/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyMUIIYRPKCFRSHF-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.37
Rot. Bonds4

About 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid

2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid (PubChem CID 58737722) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid
PubChem CID58737722
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid
SMILESCC(C)CN1CCN(CC(=O)O)CS1(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-8(2)5-11-4-3-10(6-9(12)13)7-16(11,14)15/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyMUIIYRPKCFRSHF-UHFFFAOYSA-N
XLogP-0.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid (CID 58737722) is 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid is CC(C)CN1CCN(CC(=O)O)CS1(=O)=O.
What is the InChIKey of 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid?
The InChIKey is MUIIYRPKCFRSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(2)5-11-4-3-10(6-9(12)13)7-16(11,14)15/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid?
2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid has a molecular weight of 250.32 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid is sourced from PubChem (CID 58737722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).