2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid

C9H13NO4S — CID 22910232

IUPAC2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid
SMILESCCC(CN1C=CS(=O)(=O)C=C1)C(=O)O
InChIInChI=1S/C9H13NO4S/c1-2-8(9(11)12)7-10-3-5-15(13,14)6-4-10/h3-6,8H,2,7H2,1H3,(H,11,12)
InChIKeyPGCPUWANWSAXSH-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.77
Rot. Bonds4

About 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid

2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid (PubChem CID 22910232) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid
PubChem CID22910232
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid
SMILESCCC(CN1C=CS(=O)(=O)C=C1)C(=O)O
InChIInChI=1S/C9H13NO4S/c1-2-8(9(11)12)7-10-3-5-15(13,14)6-4-10/h3-6,8H,2,7H2,1H3,(H,11,12)
InChIKeyPGCPUWANWSAXSH-UHFFFAOYSA-N
XLogP0.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2,4-triazol-4-ylmethyl)butanoic acid
CID 65224068
2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid
CID 79580015
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045
CID 123134376
CID 123134376
2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761791
2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761781
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
2-[(3-ethylazetidin-1-yl)methyl]butanoic acid
CID 79694603
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid
CID 79885968

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid (CID 22910232) is 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid is CCC(CN1C=CS(=O)(=O)C=C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid?
The InChIKey is PGCPUWANWSAXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-2-8(9(11)12)7-10-3-5-15(13,14)6-4-10/h3-6,8H,2,7H2,1H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid?
2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid has a molecular weight of 231.27 g/mol, XLogP of 0.77, 4 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-thiazin-4-yl)methyl]butanoic acid is sourced from PubChem (CID 22910232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).