3-(oxan-4-ylsulfanyl)propan-1-amine

C8H17NOS — CID 62996769

IUPAC3-(oxan-4-ylsulfanyl)propan-1-amine
SMILESNCCCSC1CCOCC1
InChIInChI=1S/C8H17NOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7,9H2
InChIKeyMYJSOKVZTAPFBJ-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.25
Rot. Bonds4

About 3-(oxan-4-ylsulfanyl)propan-1-amine

3-(oxan-4-ylsulfanyl)propan-1-amine (PubChem CID 62996769) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(oxan-4-ylsulfanyl)propan-1-amine
PubChem CID62996769
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-(oxan-4-ylsulfanyl)propan-1-amine
SMILESNCCCSC1CCOCC1
InChIInChI=1S/C8H17NOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7,9H2
InChIKeyMYJSOKVZTAPFBJ-UHFFFAOYSA-N
XLogP1.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.25
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-(oxan-4-ylsulfanyl)propan-1-amine?
The IUPAC name of 3-(oxan-4-ylsulfanyl)propan-1-amine (CID 62996769) is 3-(oxan-4-ylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(oxan-4-ylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(oxan-4-ylsulfanyl)propan-1-amine is NCCCSC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylsulfanyl)propan-1-amine?
The InChIKey is MYJSOKVZTAPFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7,9H2.
What are the key properties of 3-(oxan-4-ylsulfanyl)propan-1-amine?
3-(oxan-4-ylsulfanyl)propan-1-amine has a molecular weight of 175.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylsulfanyl)propan-1-amine is sourced from PubChem (CID 62996769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).