4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine

C12H25NOS — CID 62989280

IUPAC4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCSC1CCOCC1
InChIInChI=1S/C12H25NOS/c1-11(2)13-7-3-4-10-15-12-5-8-14-9-6-12/h11-13H,3-10H2,1-2H3
InChIKeyPLFAFHSGXNCVBB-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.68
Rot. Bonds7

About 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine

4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine (PubChem CID 62989280) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine
PubChem CID62989280
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCSC1CCOCC1
InChIInChI=1S/C12H25NOS/c1-11(2)13-7-3-4-10-15-12-5-8-14-9-6-12/h11-13H,3-10H2,1-2H3
InChIKeyPLFAFHSGXNCVBB-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.68
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)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine (CID 62989280) is 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCSC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine?
The InChIKey is PLFAFHSGXNCVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2)13-7-3-4-10-15-12-5-8-14-9-6-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine?
4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine has a molecular weight of 231.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylsulfanyl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 62989280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).