2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid

C13H17NO2S — CID 55067394

IUPAC2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
SMILESCCc1ccccc1C1NC(C(=O)O)CCS1
InChIInChI=1S/C13H17NO2S/c1-2-9-5-3-4-6-10(9)12-14-11(13(15)16)7-8-17-12/h3-6,11-12,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyXSEDDMZYXDHHQH-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.43
Rot. Bonds3

About 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid

2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid (PubChem CID 55067394) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
PubChem CID55067394
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
SMILESCCc1ccccc1C1NC(C(=O)O)CCS1
InChIInChI=1S/C13H17NO2S/c1-2-9-5-3-4-6-10(9)12-14-11(13(15)16)7-8-17-12/h3-6,11-12,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyXSEDDMZYXDHHQH-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid (CID 55067394) is 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid is CCc1ccccc1C1NC(C(=O)O)CCS1.
What is the InChIKey of 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid?
The InChIKey is XSEDDMZYXDHHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-9-5-3-4-6-10(9)12-14-11(13(15)16)7-8-17-12/h3-6,11-12,14H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid?
2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 55067394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).