2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid

C12H21NO2S2 — CID 5144389

IUPAC2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC(=S)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO2S2/c1-12(2,10(14)15)17-11(16)13-8-6-4-3-5-7-9-13/h3-9H2,1-2H3,(H,14,15)
InChIKeyGZFDQDXXXBQWQA-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.13
Rot. Bonds2

About 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid

2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid (PubChem CID 5144389) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid
PubChem CID5144389
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC(=S)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO2S2/c1-12(2,10(14)15)17-11(16)13-8-6-4-3-5-7-9-13/h3-9H2,1-2H3,(H,14,15)
InChIKeyGZFDQDXXXBQWQA-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid (CID 5144389) is 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid is CC(C)(SC(=S)N1CCCCCCC1)C(=O)O.
What is the InChIKey of 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid?
The InChIKey is GZFDQDXXXBQWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-12(2,10(14)15)17-11(16)13-8-6-4-3-5-7-9-13/h3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid?
2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid has a molecular weight of 275.44 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocane-1-carbothioylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 5144389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).