S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate

C12H22N2O2S — CID 171457417

IUPACS-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)C1CCC(CN)CC1
InChIInChI=1S/C12H22N2O2S/c1-9(15)17-7-6-14-12(16)11-4-2-10(8-13)3-5-11/h10-11H,2-8,13H2,1H3,(H,14,16)
InChIKeyJBLHIYKKGBRRFV-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.15
Rot. Bonds5

About S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate

S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate (PubChem CID 171457417) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate
PubChem CID171457417
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameS-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)C1CCC(CN)CC1
InChIInChI=1S/C12H22N2O2S/c1-9(15)17-7-6-14-12(16)11-4-2-10(8-13)3-5-11/h10-11H,2-8,13H2,1H3,(H,14,16)
InChIKeyJBLHIYKKGBRRFV-UHFFFAOYSA-N
XLogP1.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.15
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-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate (CID 171457417) is S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate is CC(=O)SCCNC(=O)C1CCC(CN)CC1.
What is the InChIKey of S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate?
The InChIKey is JBLHIYKKGBRRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-9(15)17-7-6-14-12(16)11-4-2-10(8-13)3-5-11/h10-11H,2-8,13H2,1H3,(H,14,16).
What are the key properties of S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate?
S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate has a molecular weight of 258.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 171457417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).