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

C17H33NO2S — CID 11782043

IUPAC2-dodecyl-1,3-thiazinane-4-carboxylic acid
SMILESCCCCCCCCCCCCC1NC(C(=O)O)CCS1
InChIInChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-18-15(17(19)20)13-14-21-16/h15-16,18H,2-14H2,1H3,(H,19,20)
InChIKeyAEKPADVEYLYFFD-UHFFFAOYSA-N
MW315.52 g/mol
LogP4.80
Rot. Bonds12

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

2-dodecyl-1,3-thiazinane-4-carboxylic acid (PubChem CID 11782043) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is 2-dodecyl-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-dodecyl-1,3-thiazinane-4-carboxylic acid
PubChem CID11782043
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Name2-dodecyl-1,3-thiazinane-4-carboxylic acid
SMILESCCCCCCCCCCCCC1NC(C(=O)O)CCS1
InChIInChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-18-15(17(19)20)13-14-21-16/h15-16,18H,2-14H2,1H3,(H,19,20)
InChIKeyAEKPADVEYLYFFD-UHFFFAOYSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.80
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-1,3-thiazinane-4-carboxylic acid
CID 60919531
(2R,4R)-2-heptyl-1,3-thiazolidine-4-carboxylic acid
CID 97292543
2-butyl-1,3-thiazolidine-4-carboxylic acid
CID 3132640
2-hexyl-4-methyl-1,3-thiazinane
CID 66232199
5-heptylpyrrolidine-2-carboxylic acid
CID 112574667
6-octylpiperidine-2-carboxylic acid
CID 112574283
ethyl 2-pentyl-1,3-thiazolidine-4-carboxylate
CID 71371906
(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 146279061
2-(2-methoxy-2-methylpropyl)-1,3-thiazinane-4-carboxylic acid
CID 106676060
2-nonylthietane
CID 21487379
2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid
CID 80500647
4-methyl-2-pentyl-1,3-thiazolidine
CID 66219394

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-dodecyl-1,3-thiazinane-4-carboxylic acid (CID 11782043) is 2-dodecyl-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-dodecyl-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-dodecyl-1,3-thiazinane-4-carboxylic acid is CCCCCCCCCCCCC1NC(C(=O)O)CCS1.
What is the InChIKey of 2-dodecyl-1,3-thiazinane-4-carboxylic acid?
The InChIKey is AEKPADVEYLYFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-18-15(17(19)20)13-14-21-16/h15-16,18H,2-14H2,1H3,(H,19,20).
What are the key properties of 2-dodecyl-1,3-thiazinane-4-carboxylic acid?
2-dodecyl-1,3-thiazinane-4-carboxylic acid has a molecular weight of 315.52 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 11782043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).