3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine

C12H21NOS2 — CID 62576498

IUPAC3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine
SMILESCC(C)OCCCNCCSc1cccs1
InChIInChI=1S/C12H21NOS2/c1-11(2)14-8-4-6-13-7-10-16-12-5-3-9-15-12/h3,5,9,11,13H,4,6-8,10H2,1-2H3
InChIKeyVRWWKVDUARVDNZ-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.24
Rot. Bonds9

About 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine

3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine (PubChem CID 62576498) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine
PubChem CID62576498
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine
SMILESCC(C)OCCCNCCSc1cccs1
InChIInChI=1S/C12H21NOS2/c1-11(2)14-8-4-6-13-7-10-16-12-5-3-9-15-12/h3,5,9,11,13H,4,6-8,10H2,1-2H3
InChIKeyVRWWKVDUARVDNZ-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine?
The IUPAC name of 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine (CID 62576498) is 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine?
The canonical SMILES for 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine is CC(C)OCCCNCCSc1cccs1.
What is the InChIKey of 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine?
The InChIKey is VRWWKVDUARVDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-11(2)14-8-4-6-13-7-10-16-12-5-3-9-15-12/h3,5,9,11,13H,4,6-8,10H2,1-2H3.
What are the key properties of 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine?
3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine has a molecular weight of 259.44 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-N-(2-thiophen-2-ylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 62576498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).