S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate

C10H20N2O2S — CID 86603506

IUPACS-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCCN
InChIInChI=1S/C10H20N2O2S/c1-9(13)15-8-10(14)12-7-5-3-2-4-6-11/h2-8,11H2,1H3,(H,12,14)
InChIKeyCZDWOANQDFRZAX-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.90
Rot. Bonds8

About S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate

S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate (PubChem CID 86603506) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate
PubChem CID86603506
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC NameS-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCCN
InChIInChI=1S/C10H20N2O2S/c1-9(13)15-8-10(14)12-7-5-3-2-4-6-11/h2-8,11H2,1H3,(H,12,14)
InChIKeyCZDWOANQDFRZAX-UHFFFAOYSA-N
XLogP0.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate (CID 86603506) is S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCCN.
What is the InChIKey of S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate?
The InChIKey is CZDWOANQDFRZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-9(13)15-8-10(14)12-7-5-3-2-4-6-11/h2-8,11H2,1H3,(H,12,14).
What are the key properties of S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate?
S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate has a molecular weight of 232.35 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 86603506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).