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

C16H31NO2S — CID 11023022

IUPAC2-undecyl-1,3-thiazinane-4-carboxylic acid
SMILESCCCCCCCCCCCC1NC(C(=O)O)CCS1
InChIInChI=1S/C16H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-15-17-14(16(18)19)12-13-20-15/h14-15,17H,2-13H2,1H3,(H,18,19)
InChIKeyRCENGLQVRFFIDQ-UHFFFAOYSA-N
MW301.50 g/mol
LogP4.41
Rot. Bonds11

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

2-undecyl-1,3-thiazinane-4-carboxylic acid (PubChem CID 11023022) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is 2-undecyl-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-undecyl-1,3-thiazinane-4-carboxylic acid
PubChem CID11023022
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name2-undecyl-1,3-thiazinane-4-carboxylic acid
SMILESCCCCCCCCCCCC1NC(C(=O)O)CCS1
InChIInChI=1S/C16H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-15-17-14(16(18)19)12-13-20-15/h14-15,17H,2-13H2,1H3,(H,18,19)
InChIKeyRCENGLQVRFFIDQ-UHFFFAOYSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 2-undecyl-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-undecyl-1,3-thiazinane-4-carboxylic acid (CID 11023022) is 2-undecyl-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-undecyl-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-undecyl-1,3-thiazinane-4-carboxylic acid is CCCCCCCCCCCC1NC(C(=O)O)CCS1.
What is the InChIKey of 2-undecyl-1,3-thiazinane-4-carboxylic acid?
The InChIKey is RCENGLQVRFFIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-15-17-14(16(18)19)12-13-20-15/h14-15,17H,2-13H2,1H3,(H,18,19).
What are the key properties of 2-undecyl-1,3-thiazinane-4-carboxylic acid?
2-undecyl-1,3-thiazinane-4-carboxylic acid has a molecular weight of 301.50 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecyl-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 11023022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).