2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid

C9H17NO4S — CID 2767996

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyPFROBWBWLBKUAR-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.17
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid (PubChem CID 2767996) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
PubChem CID2767996
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyPFROBWBWLBKUAR-UHFFFAOYSA-N
XLogP-0.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid (CID 2767996) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid?
The InChIKey is PFROBWBWLBKUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.17, 3 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)-3-methylbutanoic acid is sourced from PubChem (CID 2767996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).