5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid

C10H19NO4S — CID 116814539

IUPAC5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid
SMILESCC(CCCN1CCCCS1(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-9(10(12)13)5-4-7-11-6-2-3-8-16(11,14)15/h9H,2-8H2,1H3,(H,12,13)
InChIKeyTVWRLLDEQLAQGR-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.91
Rot. Bonds5

About 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid

5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid (PubChem CID 116814539) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid
PubChem CID116814539
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid
SMILESCC(CCCN1CCCCS1(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-9(10(12)13)5-4-7-11-6-2-3-8-16(11,14)15/h9H,2-8H2,1H3,(H,12,13)
InChIKeyTVWRLLDEQLAQGR-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-methanesulfonylpiperidine-3-carboxylic acid
CID 7174626
1-(Ethanesulfonyl)piperidine-3-carboxylic acid
CID 3614991
1-Methanesulfonylpiperidine-3-carboxylic acid
CID 3623812
1-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
(2S)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluoroacetic acid
CID 121438801
2-(1-Cyclopropylsulfonylpiperidin-4-yl)-2-fluoroacetic acid
CID 121438936
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
1-(Propane-1-sulfonyl)piperidine-3-carboxylic acid
CID 4047206
(1-Methanesulfonyl-piperidin-4-yl)-acetic acid
CID 28280442
(3R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid
CID 83068185
(3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid
CID 83068259

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid?
The IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid (CID 116814539) is 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid.
What is the SMILES notation for 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid?
The canonical SMILES for 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid is CC(CCCN1CCCCS1(=O)=O)C(=O)O.
What is the InChIKey of 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid?
The InChIKey is TVWRLLDEQLAQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-9(10(12)13)5-4-7-11-6-2-3-8-16(11,14)15/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid?
5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid is sourced from PubChem (CID 116814539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).