2-(1,1-dioxothiazinan-2-yl)pentanoic acid

C9H17NO4S — CID 116814416

IUPAC2-(1,1-dioxothiazinan-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1CCCCS1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-2-5-8(9(11)12)10-6-3-4-7-15(10,13)14/h8H,2-7H2,1H3,(H,11,12)
InChIKeyKBOBQLORXYXMTA-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.67
Rot. Bonds4

About 2-(1,1-dioxothiazinan-2-yl)pentanoic acid

2-(1,1-dioxothiazinan-2-yl)pentanoic acid (PubChem CID 116814416) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiazinan-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiazinan-2-yl)pentanoic acid
PubChem CID116814416
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(1,1-dioxothiazinan-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1CCCCS1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-2-5-8(9(11)12)10-6-3-4-7-15(10,13)14/h8H,2-7H2,1H3,(H,11,12)
InChIKeyKBOBQLORXYXMTA-UHFFFAOYSA-N
XLogP0.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiazinan-2-yl)pentanoic acid?
The IUPAC name of 2-(1,1-dioxothiazinan-2-yl)pentanoic acid (CID 116814416) is 2-(1,1-dioxothiazinan-2-yl)pentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiazinan-2-yl)pentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiazinan-2-yl)pentanoic acid is CCCC(C(=O)O)N1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiazinan-2-yl)pentanoic acid?
The InChIKey is KBOBQLORXYXMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-5-8(9(11)12)10-6-3-4-7-15(10,13)14/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(1,1-dioxothiazinan-2-yl)pentanoic acid?
2-(1,1-dioxothiazinan-2-yl)pentanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiazinan-2-yl)pentanoic acid is sourced from PubChem (CID 116814416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).