S-[2-(hexanoylamino)ethyl] hexanethioate

C14H27NO2S — CID 22222190

IUPACS-[2-(hexanoylamino)ethyl] hexanethioate
SMILESCCCCCC(=O)NCCSC(=O)CCCCC
InChIInChI=1S/C14H27NO2S/c1-3-5-7-9-13(16)15-11-12-18-14(17)10-8-6-4-2/h3-12H2,1-2H3,(H,15,16)
InChIKeyCDITWCDDOWXAIX-UHFFFAOYSA-N
MW273.44 g/mol
LogP3.52
Rot. Bonds11

About S-[2-(hexanoylamino)ethyl] hexanethioate

S-[2-(hexanoylamino)ethyl] hexanethioate (PubChem CID 22222190) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is S-[2-(hexanoylamino)ethyl] hexanethioate.

Molecular Properties

Compound NameS-[2-(hexanoylamino)ethyl] hexanethioate
PubChem CID22222190
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC NameS-[2-(hexanoylamino)ethyl] hexanethioate
SMILESCCCCCC(=O)NCCSC(=O)CCCCC
InChIInChI=1S/C14H27NO2S/c1-3-5-7-9-13(16)15-11-12-18-14(17)10-8-6-4-2/h3-12H2,1-2H3,(H,15,16)
InChIKeyCDITWCDDOWXAIX-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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) hexadecanethioate
CID 3378216
(4s)-4-(Decanoylamino)-5-Hydroxy-3,4-Dihydro-2h-Thiophenium
CID 24764435
N-[(3S)-2-oxothiolan-3-yl]octanamide
CID 50905017
N-[(3S)-2-oxothiolan-3-yl]hexanamide
CID 50991459
N-[(3S)-2-oxothiolan-3-yl]heptanamide
CID 50991460
Propanamide, N-[2-(hexylthio)ethyl]-
CID 113635
(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one
CID 56666095
N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide
CID 75390121
N,N'-Dilaurylthiodipropionamide
CID 82685
11-butylsulfanyl-N-heptyl-undecanamide
CID 3922108
N,N'-Dihexyl thiodiglicolic acid amide
CID 588868
N-[2-(2-aminoethyldisulfanyl)ethyl]hexanamide
CID 52911769

Frequently Asked Questions

What is the IUPAC name of S-[2-(hexanoylamino)ethyl] hexanethioate?
The IUPAC name of S-[2-(hexanoylamino)ethyl] hexanethioate (CID 22222190) is S-[2-(hexanoylamino)ethyl] hexanethioate.
What is the SMILES notation for S-[2-(hexanoylamino)ethyl] hexanethioate?
The canonical SMILES for S-[2-(hexanoylamino)ethyl] hexanethioate is CCCCCC(=O)NCCSC(=O)CCCCC.
What is the InChIKey of S-[2-(hexanoylamino)ethyl] hexanethioate?
The InChIKey is CDITWCDDOWXAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-3-5-7-9-13(16)15-11-12-18-14(17)10-8-6-4-2/h3-12H2,1-2H3,(H,15,16).
What are the key properties of S-[2-(hexanoylamino)ethyl] hexanethioate?
S-[2-(hexanoylamino)ethyl] hexanethioate has a molecular weight of 273.44 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hexanoylamino)ethyl] hexanethioate is sourced from PubChem (CID 22222190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).