4-(oxan-4-ylsulfanyl)butan-1-amine

C9H19NOS — CID 62996820

IUPAC4-(oxan-4-ylsulfanyl)butan-1-amine
SMILESNCCCCSC1CCOCC1
InChIInChI=1S/C9H19NOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8,10H2
InChIKeyKTNPBJROJISCMB-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.64
Rot. Bonds5

About 4-(oxan-4-ylsulfanyl)butan-1-amine

4-(oxan-4-ylsulfanyl)butan-1-amine (PubChem CID 62996820) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 4-(oxan-4-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name4-(oxan-4-ylsulfanyl)butan-1-amine
PubChem CID62996820
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name4-(oxan-4-ylsulfanyl)butan-1-amine
SMILESNCCCCSC1CCOCC1
InChIInChI=1S/C9H19NOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8,10H2
InChIKeyKTNPBJROJISCMB-UHFFFAOYSA-N
XLogP1.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.64
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 4-(oxan-4-ylsulfanyl)butan-1-amine?
The IUPAC name of 4-(oxan-4-ylsulfanyl)butan-1-amine (CID 62996820) is 4-(oxan-4-ylsulfanyl)butan-1-amine.
What is the SMILES notation for 4-(oxan-4-ylsulfanyl)butan-1-amine?
The canonical SMILES for 4-(oxan-4-ylsulfanyl)butan-1-amine is NCCCCSC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylsulfanyl)butan-1-amine?
The InChIKey is KTNPBJROJISCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8,10H2.
What are the key properties of 4-(oxan-4-ylsulfanyl)butan-1-amine?
4-(oxan-4-ylsulfanyl)butan-1-amine has a molecular weight of 189.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 62996820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).