2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid

C11H21NO4S — CID 62270128

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(CN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-4-11(2,10(13)14)9-12-5-7-17(15,16)8-6-12/h3-9H2,1-2H3,(H,13,14)
InChIKeyQQEIQSUNLAIAKU-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.61
Rot. Bonds5

About 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid (PubChem CID 62270128) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid
PubChem CID62270128
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(CN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-4-11(2,10(13)14)9-12-5-7-17(15,16)8-6-12/h3-9H2,1-2H3,(H,13,14)
InChIKeyQQEIQSUNLAIAKU-UHFFFAOYSA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.61
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)methyl]-2-methylpentanoic acid?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid (CID 62270128) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid is CCCC(C)(CN1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid?
The InChIKey is QQEIQSUNLAIAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-4-11(2,10(13)14)9-12-5-7-17(15,16)8-6-12/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.61, 5 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)methyl]-2-methylpentanoic acid is sourced from PubChem (CID 62270128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).