S-(2-acetamidoethyl) 8-aminooctanethioate

C12H24N2O2S — CID 155119307

IUPACS-(2-acetamidoethyl) 8-aminooctanethioate
SMILESCC(=O)NCCSC(=O)CCCCCCCN
InChIInChI=1S/C12H24N2O2S/c1-11(15)14-9-10-17-12(16)7-5-3-2-4-6-8-13/h2-10,13H2,1H3,(H,14,15)
InChIKeySICOKBIVQVNYTQ-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.68
Rot. Bonds10

About S-(2-acetamidoethyl) 8-aminooctanethioate

S-(2-acetamidoethyl) 8-aminooctanethioate (PubChem CID 155119307) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 8-aminooctanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 8-aminooctanethioate
PubChem CID155119307
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC NameS-(2-acetamidoethyl) 8-aminooctanethioate
SMILESCC(=O)NCCSC(=O)CCCCCCCN
InChIInChI=1S/C12H24N2O2S/c1-11(15)14-9-10-17-12(16)7-5-3-2-4-6-8-13/h2-10,13H2,1H3,(H,14,15)
InChIKeySICOKBIVQVNYTQ-UHFFFAOYSA-N
XLogP1.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.68
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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Related Compounds

S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate
CID 123548904
N-(4-aminobutyl)acetamide;N-(5-aminopentyl)acetamide;N-(3-aminopropyl)acetamide
CID 161046106
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
CID 134297811
11-acetamidoundecanoic acid;butan-1-amine
CID 171093396
N-(18-amino-7-hydroxyoctadecyl)acetamide
CID 175547048
2-acetamidoethyl N'-aminocarbamimidothioate
CID 77060911
N-(8-oxononyl)acetamide
CID 58114719
N-[2-[4-(3-aminopropylamino)butylamino]ethyl]acetamide
CID 59687521
5-amino-N-(11-oxododecyl)pentanamide
CID 171093439
N-(2-aminoethyl)acetamide;ethanamine
CID 142425997

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 8-aminooctanethioate?
The IUPAC name of S-(2-acetamidoethyl) 8-aminooctanethioate (CID 155119307) is S-(2-acetamidoethyl) 8-aminooctanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 8-aminooctanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 8-aminooctanethioate is CC(=O)NCCSC(=O)CCCCCCCN.
What is the InChIKey of S-(2-acetamidoethyl) 8-aminooctanethioate?
The InChIKey is SICOKBIVQVNYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-11(15)14-9-10-17-12(16)7-5-3-2-4-6-8-13/h2-10,13H2,1H3,(H,14,15).
What are the key properties of S-(2-acetamidoethyl) 8-aminooctanethioate?
S-(2-acetamidoethyl) 8-aminooctanethioate has a molecular weight of 260.40 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 8-aminooctanethioate is sourced from PubChem (CID 155119307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).