2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate

C13H28N2O3S2 — CID 139445122

IUPAC2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCOCSSC(C)(C)CNC(C)C
InChIInChI=1S/C13H28N2O3S2/c1-6-14-12(16)18-8-7-17-10-19-20-13(4,5)9-15-11(2)3/h11,15H,6-10H2,1-5H3,(H,14,16)
InChIKeyYWDCZKFRKHUEQO-UHFFFAOYSA-N
MW324.51 g/mol
LogP2.86
Rot. Bonds11

About 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate

2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate (PubChem CID 139445122) has the molecular formula C13H28N2O3S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate.

Molecular Properties

Compound Name2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate
PubChem CID139445122
Molecular FormulaC13H28N2O3S2
Molecular Weight324.51 g/mol
Exact Mass324.15
IUPAC Name2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCOCSSC(C)(C)CNC(C)C
InChIInChI=1S/C13H28N2O3S2/c1-6-14-12(16)18-8-7-17-10-19-20-13(4,5)9-15-11(2)3/h11,15H,6-10H2,1-5H3,(H,14,16)
InChIKeyYWDCZKFRKHUEQO-UHFFFAOYSA-N
XLogP2.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
CID 163281773
CID 167558109
CID 167558109
ethyl N-ethylcarbamate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 163439656
4-(ethylcarbamoyloxy)butyl N-ethylcarbamate;methane
CID 158264947
azane;ethyl N-ethylcarbamate
CID 88547448
2-aminoethyl N-ethylcarbamate;2,2,2-trifluoroacetic acid
CID 146459167
2-(2-methylpropylamino)ethyl N-ethylcarbamate
CID 138728445
[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 170111240
[3-(ethylcarbamoyloxy)-2-methylpropyl] N-ethylcarbamate
CID 58493133
2-[2-(butylamino)ethoxy]ethyl N-ethylcarbamate
CID 87800399
molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate
CID 169266897
4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide
CID 135257027

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate?
The IUPAC name of 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate (CID 139445122) is 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate.
What is the SMILES notation for 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate?
The canonical SMILES for 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate is CCNC(=O)OCCOCSSC(C)(C)CNC(C)C.
What is the InChIKey of 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate?
The InChIKey is YWDCZKFRKHUEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3S2/c1-6-14-12(16)18-8-7-17-10-19-20-13(4,5)9-15-11(2)3/h11,15H,6-10H2,1-5H3,(H,14,16).
What are the key properties of 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate?
2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate has a molecular weight of 324.51 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate is sourced from PubChem (CID 139445122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).