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

C18H35NO2S — CID 11067461

IUPAC2-tridecyl-1,3-thiazinane-4-carboxylic acid
SMILESCCCCCCCCCCCCCC1NC(C(=O)O)CCS1
InChIInChI=1S/C18H35NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-19-16(18(20)21)14-15-22-17/h16-17,19H,2-15H2,1H3,(H,20,21)
InChIKeyRXXMRLSZRAWEGB-UHFFFAOYSA-N
MW329.55 g/mol
LogP5.19
Rot. Bonds13

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

2-tridecyl-1,3-thiazinane-4-carboxylic acid (PubChem CID 11067461) has the molecular formula C18H35NO2S and a molecular weight of 329.55 g/mol. Its IUPAC name is 2-tridecyl-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-tridecyl-1,3-thiazinane-4-carboxylic acid
PubChem CID11067461
Molecular FormulaC18H35NO2S
Molecular Weight329.55 g/mol
Exact Mass329.24
IUPAC Name2-tridecyl-1,3-thiazinane-4-carboxylic acid
SMILESCCCCCCCCCCCCCC1NC(C(=O)O)CCS1
InChIInChI=1S/C18H35NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-19-16(18(20)21)14-15-22-17/h16-17,19H,2-15H2,1H3,(H,20,21)
InChIKeyRXXMRLSZRAWEGB-UHFFFAOYSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.55
LogP ≤ 55.19
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-tridecyl-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-tridecyl-1,3-thiazinane-4-carboxylic acid (CID 11067461) is 2-tridecyl-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-tridecyl-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-tridecyl-1,3-thiazinane-4-carboxylic acid is CCCCCCCCCCCCCC1NC(C(=O)O)CCS1.
What is the InChIKey of 2-tridecyl-1,3-thiazinane-4-carboxylic acid?
The InChIKey is RXXMRLSZRAWEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-19-16(18(20)21)14-15-22-17/h16-17,19H,2-15H2,1H3,(H,20,21).
What are the key properties of 2-tridecyl-1,3-thiazinane-4-carboxylic acid?
2-tridecyl-1,3-thiazinane-4-carboxylic acid has a molecular weight of 329.55 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecyl-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 11067461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).