3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine

C9H21NOS — CID 61385826

IUPAC3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine
SMILESCOCCSCCCNC(C)C
InChIInChI=1S/C9H21NOS/c1-9(2)10-5-4-7-12-8-6-11-3/h9-10H,4-8H2,1-3H3
InChIKeyPCXLGUJUAWUBEM-UHFFFAOYSA-N
MW191.34 g/mol
LogP1.75
Rot. Bonds8

About 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine

3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine (PubChem CID 61385826) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine
PubChem CID61385826
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine
SMILESCOCCSCCCNC(C)C
InChIInChI=1S/C9H21NOS/c1-9(2)10-5-4-7-12-8-6-11-3/h9-10H,4-8H2,1-3H3
InChIKeyPCXLGUJUAWUBEM-UHFFFAOYSA-N
XLogP1.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine (CID 61385826) is 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine is COCCSCCCNC(C)C.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is PCXLGUJUAWUBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-9(2)10-5-4-7-12-8-6-11-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine?
3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 191.34 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 61385826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).