2-nonyl-1,3-thiazinane-4-carboxylic acid

C14H27NO2S — CID 10989433

IUPAC2-nonyl-1,3-thiazinane-4-carboxylic acid
SMILESCCCCCCCCCC1NC(C(=O)O)CCS1
InChIInChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-13-15-12(14(16)17)10-11-18-13/h12-13,15H,2-11H2,1H3,(H,16,17)
InChIKeyZQUTVHAUCCCSTG-UHFFFAOYSA-N
MW273.44 g/mol
LogP3.63
Rot. Bonds9

About 2-nonyl-1,3-thiazinane-4-carboxylic acid

2-nonyl-1,3-thiazinane-4-carboxylic acid (PubChem CID 10989433) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-nonyl-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-nonyl-1,3-thiazinane-4-carboxylic acid
PubChem CID10989433
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name2-nonyl-1,3-thiazinane-4-carboxylic acid
SMILESCCCCCCCCCC1NC(C(=O)O)CCS1
InChIInChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-13-15-12(14(16)17)10-11-18-13/h12-13,15H,2-11H2,1H3,(H,16,17)
InChIKeyZQUTVHAUCCCSTG-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Hexyl-4-thiazolidinecarboxylic acid
CID 583513
2-Pentyl-1,3-thiazolidine-4-carboxylic acid
CID 432027
(4R)-2-decylthiazolidine-4-carboxylic acid
CID 2727676
(4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid
CID 2727678
2-Undecyl-1,3-thiazinane-4-carboxylic acid
CID 11023022
2-Decyl-1,3-thiazinane-4-carboxylic acid
CID 11077048
2-Dodecyl-1,3-thiazinane-4-carboxylic acid
CID 11782043
(4R)-2-pentyl-1,3-thiazolidine-4-carboxylic acid
CID 44370453
2-Decyl-1,3-thiazolidine-4-carboxylic acid
CID 3734984
2-Tridecyl-1,3-thiazinane-4-carboxylic acid
CID 11067461
2-Dodecyl-1,3-thiazolidine-4-carboxylic acid
CID 44361123
2-Nonyl-1,3-thiazolidine-4-carboxylic acid
CID 44361271

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-nonyl-1,3-thiazinane-4-carboxylic acid (CID 10989433) is 2-nonyl-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-nonyl-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-nonyl-1,3-thiazinane-4-carboxylic acid is CCCCCCCCCC1NC(C(=O)O)CCS1.
What is the InChIKey of 2-nonyl-1,3-thiazinane-4-carboxylic acid?
The InChIKey is ZQUTVHAUCCCSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-13-15-12(14(16)17)10-11-18-13/h12-13,15H,2-11H2,1H3,(H,16,17).
What are the key properties of 2-nonyl-1,3-thiazinane-4-carboxylic acid?
2-nonyl-1,3-thiazinane-4-carboxylic acid has a molecular weight of 273.44 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 10989433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).