3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine

C7H17NO2S — CID 135280864

IUPAC3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine
SMILESCOCC(CNC(C)C)OS
InChIInChI=1S/C7H17NO2S/c1-6(2)8-4-7(10-11)5-9-3/h6-8,11H,4-5H2,1-3H3
InChIKeyLATVCODDAWJKSW-UHFFFAOYSA-N
MW179.28 g/mol
LogP0.86
Rot. Bonds6

About 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine

3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine (PubChem CID 135280864) has the molecular formula C7H17NO2S and a molecular weight of 179.28 g/mol. Its IUPAC name is 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine
PubChem CID135280864
Molecular FormulaC7H17NO2S
Molecular Weight179.28 g/mol
Exact Mass179.10
IUPAC Name3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine
SMILESCOCC(CNC(C)C)OS
InChIInChI=1S/C7H17NO2S/c1-6(2)8-4-7(10-11)5-9-3/h6-8,11H,4-5H2,1-3H3
InChIKeyLATVCODDAWJKSW-UHFFFAOYSA-N
XLogP0.86
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine?
The IUPAC name of 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine (CID 135280864) is 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine.
What is the SMILES notation for 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine?
The canonical SMILES for 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine is COCC(CNC(C)C)OS.
What is the InChIKey of 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine?
The InChIKey is LATVCODDAWJKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S/c1-6(2)8-4-7(10-11)5-9-3/h6-8,11H,4-5H2,1-3H3.
What are the key properties of 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine?
3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine has a molecular weight of 179.28 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine is sourced from PubChem (CID 135280864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).