N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate

C16H35NO4S2 — CID 156841701

IUPACN-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate
SMILESCC(C)OC=O.COCCOCSSC(C)(C)CNC(C)(C)C
InChIInChI=1S/C12H27NO2S2.C4H8O2/c1-11(2,3)13-9-12(4,5)17-16-10-15-8-7-14-6;1-4(2)6-3-5/h13H,7-10H2,1-6H3;3-4H,1-2H3
InChIKeyVDUUGHHXBBRGQK-UHFFFAOYSA-N
MW369.59 g/mol
LogP3.72
Rot. Bonds11

About N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate

N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate (PubChem CID 156841701) has the molecular formula C16H35NO4S2 and a molecular weight of 369.59 g/mol. Its IUPAC name is N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate.

Molecular Properties

Compound NameN-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate
PubChem CID156841701
Molecular FormulaC16H35NO4S2
Molecular Weight369.59 g/mol
Exact Mass369.20
IUPAC NameN-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate
SMILESCC(C)OC=O.COCCOCSSC(C)(C)CNC(C)(C)C
InChIInChI=1S/C12H27NO2S2.C4H8O2/c1-11(2,3)13-9-12(4,5)17-16-10-15-8-7-14-6;1-4(2)6-3-5/h13H,7-10H2,1-6H3;3-4H,1-2H3
InChIKeyVDUUGHHXBBRGQK-UHFFFAOYSA-N
XLogP3.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

propan-2-yl formate;dihydrochloride
CID 141306590
CID 167558109
CID 167558109
2-(tert-butylamino)-N-ethyl-N-(2-methoxyethyl)acetamide
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N-[3-(2-methoxyethoxy)propyl]-2-methylpropan-2-amine
CID 62455424
1-(tert-butylamino)-5-methoxy-2,3-dimethylpentan-2-ol
CID 116500217
N-[3-[3-(2-methoxyethoxy)propoxy]propyl]-2-methylpropan-2-amine
CID 103401793
N-[2-(2-methoxyethoxy)propyl]-2-methylpropan-2-amine
CID 62457300
tert-butyl formate;1,2-dimethoxyethane
CID 174865662
N-tert-butyl-4-[3-(2-methoxyethoxy)propoxy]butan-1-amine
CID 103406524
4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide
CID 135257027
[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
CID 163281773
3-(1-methoxyethoxy)-1-(2-methoxyethoxy)-3-methylbutane
CID 150421823

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate?
The IUPAC name of N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate (CID 156841701) is N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate.
What is the SMILES notation for N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate?
The canonical SMILES for N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate is CC(C)OC=O.COCCOCSSC(C)(C)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate?
The InChIKey is VDUUGHHXBBRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S2.C4H8O2/c1-11(2,3)13-9-12(4,5)17-16-10-15-8-7-14-6;1-4(2)6-3-5/h13H,7-10H2,1-6H3;3-4H,1-2H3.
What are the key properties of N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate?
N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate has a molecular weight of 369.59 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate is sourced from PubChem (CID 156841701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).