S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate

C11H21NO3S2 — CID 10516826

IUPACS-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCS)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S2/c1-9(13)17-8-6-12(5-7-16)10(14)15-11(2,3)4/h16H,5-8H2,1-4H3
InChIKeyYRAZERLGUFCUQJ-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.43
Rot. Bonds5

About S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate

S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate (PubChem CID 10516826) has the molecular formula C11H21NO3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate
PubChem CID10516826
Molecular FormulaC11H21NO3S2
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC NameS-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCS)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S2/c1-9(13)17-8-6-12(5-7-16)10(14)15-11(2,3)4/h16H,5-8H2,1-4H3
InChIKeyYRAZERLGUFCUQJ-UHFFFAOYSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate
CID 118895153
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
CID 91117825
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-(2-phosphanylethyl)-N-propylcarbamate
CID 145297430
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N-(5-oxoheptyl)-N-propylcarbamate
CID 89128098

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate (CID 10516826) is S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate is CC(=O)SCCN(CCS)C(=O)OC(C)(C)C.
What is the InChIKey of S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate?
The InChIKey is YRAZERLGUFCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S2/c1-9(13)17-8-6-12(5-7-16)10(14)15-11(2,3)4/h16H,5-8H2,1-4H3.
What are the key properties of S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate?
S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate has a molecular weight of 279.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 10516826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).