4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid

C14H27NO4S — CID 116814458

IUPAC4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C(CCC(=O)O)CCN1CCCCS1(=O)=O
InChIInChI=1S/C14H27NO4S/c1-14(2,3)12(6-7-13(16)17)8-10-15-9-4-5-11-20(15,18)19/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyMIMJUTRHJREQCG-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.33
Rot. Bonds6

About 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid

4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid (PubChem CID 116814458) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid
PubChem CID116814458
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C(CCC(=O)O)CCN1CCCCS1(=O)=O
InChIInChI=1S/C14H27NO4S/c1-14(2,3)12(6-7-13(16)17)8-10-15-9-4-5-11-20(15,18)19/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyMIMJUTRHJREQCG-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687876
5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid
CID 116814539
tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate
CID 116662651
3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 110687831
N-butan-2-yl-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687817
2-(2-ethyl-3,3-dimethylbutyl)-1,2-thiazolidine 1,1-dioxide
CID 58573599
N-[2-(1,1-dioxothiazinan-2-yl)ethyl]-2,2-dimethylbutanamide
CID 59779901
4-tert-butylundecanoic acid
CID 175010843
N-[2-(1,1-dioxothiazinan-2-yl)ethyl]acetamide
CID 110720873
3-(1,1-dioxothiazinan-2-yl)-2,2-dimethylpropan-1-ol
CID 116816741
3-(1,1-dioxothiazinan-2-yl)propanethioamide
CID 116814614
6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexan-2-one
CID 62025074

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid?
The IUPAC name of 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid (CID 116814458) is 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid?
The canonical SMILES for 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid is CC(C)(C)C(CCC(=O)O)CCN1CCCCS1(=O)=O.
What is the InChIKey of 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid?
The InChIKey is MIMJUTRHJREQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-14(2,3)12(6-7-13(16)17)8-10-15-9-4-5-11-20(15,18)19/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid?
4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid has a molecular weight of 305.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 116814458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).