tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate

C9H20N2O2S — CID 11074923

IUPACtert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCCN
InChIInChI=1S/C9H20N2O2S/c1-9(2,3)13-8(12)11-5-7-14-6-4-10/h4-7,10H2,1-3H3,(H,11,12)
InChIKeyMYRODIPSUXCNAZ-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.20
Rot. Bonds5

About tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate

tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate (PubChem CID 11074923) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate
PubChem CID11074923
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Nametert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCCN
InChIInChI=1S/C9H20N2O2S/c1-9(2,3)13-8(12)11-5-7-14-6-4-10/h4-7,10H2,1-3H3,(H,11,12)
InChIKeyMYRODIPSUXCNAZ-UHFFFAOYSA-N
XLogP1.20
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate (CID 11074923) is tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCSCCN.
What is the InChIKey of tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate?
The InChIKey is MYRODIPSUXCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-9(2,3)13-8(12)11-5-7-14-6-4-10/h4-7,10H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate?
tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate has a molecular weight of 220.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-aminoethylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 11074923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).