[2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid

C14H27NO3S — CID 178049712

IUPAC[2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid
SMILESCC(C)C(C)(C)CC(C)(C)CNC(=O)COC(=O)S
InChIInChI=1S/C14H27NO3S/c1-10(2)14(5,6)8-13(3,4)9-15-11(16)7-18-12(17)19/h10H,7-9H2,1-6H3,(H,15,16)(H,17,19)
InChIKeyXLOBARCNURBCJJ-UHFFFAOYSA-N
MW289.44 g/mol
LogP3.27
Rot. Bonds7

About [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid

[2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid (PubChem CID 178049712) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid.

Molecular Properties

Compound Name[2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid
PubChem CID178049712
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name[2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid
SMILESCC(C)C(C)(C)CC(C)(C)CNC(=O)COC(=O)S
InChIInChI=1S/C14H27NO3S/c1-10(2)14(5,6)8-13(3,4)9-15-11(16)7-18-12(17)19/h10H,7-9H2,1-6H3,(H,15,16)(H,17,19)
InChIKeyXLOBARCNURBCJJ-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid?
The IUPAC name of [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid (CID 178049712) is [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid.
What is the SMILES notation for [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid?
The canonical SMILES for [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid is CC(C)C(C)(C)CC(C)(C)CNC(=O)COC(=O)S.
What is the InChIKey of [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid?
The InChIKey is XLOBARCNURBCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-10(2)14(5,6)8-13(3,4)9-15-11(16)7-18-12(17)19/h10H,7-9H2,1-6H3,(H,15,16)(H,17,19).
What are the key properties of [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid?
[2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid has a molecular weight of 289.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid is sourced from PubChem (CID 178049712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).