3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine

C10H23NOS — CID 112589768

IUPAC3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCOC(C)(C)C
InChIInChI=1S/C10H23NOS/c1-9(5-6-11)13-8-7-12-10(2,3)4/h9H,5-8,11H2,1-4H3
InChIKeyMHQPYVJBHUPVRY-UHFFFAOYSA-N
MW205.37 g/mol
LogP2.27
Rot. Bonds6

About 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine

3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine (PubChem CID 112589768) has the molecular formula C10H23NOS and a molecular weight of 205.37 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine
PubChem CID112589768
Molecular FormulaC10H23NOS
Molecular Weight205.37 g/mol
Exact Mass205.15
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCOC(C)(C)C
InChIInChI=1S/C10H23NOS/c1-9(5-6-11)13-8-7-12-10(2,3)4/h9H,5-8,11H2,1-4H3
InChIKeyMHQPYVJBHUPVRY-UHFFFAOYSA-N
XLogP2.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propan-2-yloxyethylsulfanyl)butan-1-amine
CID 66231410
3-[2-(2-methoxyethoxy)ethylsulfanyl]butan-1-amine
CID 66228363
3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-2-ol
CID 103706149
3-[3-(methylamino)propylsulfanyl]butan-1-amine
CID 106318364
4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 18672802
3-methyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-amine
CID 112590457
2-[2-(3-methylbutoxy)ethylsulfanyl]propan-1-amine
CID 66219609
(3S)-3-methylsulfanylbutan-1-amine
CID 51892089
(2S)-4-[(2-methylpropan-2-yl)oxy]butan-2-ol
CID 154621422
3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
CID 66229530
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
CID 112589626
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine
CID 112587422

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine (CID 112589768) is 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine is CC(CCN)SCCOC(C)(C)C.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine?
The InChIKey is MHQPYVJBHUPVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NOS/c1-9(5-6-11)13-8-7-12-10(2,3)4/h9H,5-8,11H2,1-4H3.
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine?
3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine has a molecular weight of 205.37 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine is sourced from PubChem (CID 112589768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).