(1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol

C13H30N2O2S — CID 148864946

IUPAC(1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol
SMILESCC(C)N(C)CCOCCOCCN(C)[C@@H](C)S
InChIInChI=1S/C13H30N2O2S/c1-12(2)14(4)6-8-16-10-11-17-9-7-15(5)13(3)18/h12-13,18H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyPAASWBMJDJRNHM-CYBMUJFWSA-N
MW278.46 g/mol
LogP1.57
Rot. Bonds11

About (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol

(1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol (PubChem CID 148864946) has the molecular formula C13H30N2O2S and a molecular weight of 278.46 g/mol. Its IUPAC name is (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol.

Molecular Properties

Compound Name(1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol
PubChem CID148864946
Molecular FormulaC13H30N2O2S
Molecular Weight278.46 g/mol
Exact Mass278.20
IUPAC Name(1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol
SMILESCC(C)N(C)CCOCCOCCN(C)[C@@H](C)S
InChIInChI=1S/C13H30N2O2S/c1-12(2)14(4)6-8-16-10-11-17-9-7-15(5)13(3)18/h12-13,18H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyPAASWBMJDJRNHM-CYBMUJFWSA-N
XLogP1.57
TPSA24.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methylpropan-2-amine
CID 170129105
N,2-dimethyl-N-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]propan-2-amine
CID 21049157
N-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl]-N-methylpropan-2-amine
CID 177053557
N-[2-[2-[2-(2-iodophosphanyloxyethoxy)ethoxy]ethoxy]ethyl]-N-methylpropan-2-amine
CID 153398427
N-methyl-4-[4-[methyl(propan-2-yl)amino]butoxy]-N-propan-2-ylbutan-1-amine
CID 59059943
3-methyl-1-[methyl-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethyl]amino]butan-2-one
CID 176581358
N-methyl-3-(3-pentoxypropoxy)-N-propan-2-ylpropan-1-amine
CID 163400505
ethene;N-(2-methoxyethyl)-N-methylpropan-2-amine
CID 142497540
N-methyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 166694904
N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine
CID 63666470
2-[2-[2-(dimethylamino)ethoxy]ethoxy]-N,N-dimethylethanamine;ethane
CID 168987783
3-bromo-N-methyl-N-propan-2-ylpropan-1-amine
CID 61287527

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol?
The IUPAC name of (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol (CID 148864946) is (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol.
What is the SMILES notation for (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol?
The canonical SMILES for (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol is CC(C)N(C)CCOCCOCCN(C)[C@@H](C)S.
What is the InChIKey of (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol?
The InChIKey is PAASWBMJDJRNHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H30N2O2S/c1-12(2)14(4)6-8-16-10-11-17-9-7-15(5)13(3)18/h12-13,18H,6-11H2,1-5H3/t13-/m1/s1.
What are the key properties of (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol?
(1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol has a molecular weight of 278.46 g/mol, XLogP of 1.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[methyl-[2-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]ethyl]amino]ethanethiol is sourced from PubChem (CID 148864946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).