3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine

C12H25NOS — CID 62989467

IUPAC3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine
SMILESCC(C)CCNCCSC1CCOCC1
InChIInChI=1S/C12H25NOS/c1-11(2)3-6-13-7-10-15-12-4-8-14-9-5-12/h11-13H,3-10H2,1-2H3
InChIKeyMRWNMEYDMPVUMO-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.53
Rot. Bonds7

About 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine

3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine (PubChem CID 62989467) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine
PubChem CID62989467
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine
SMILESCC(C)CCNCCSC1CCOCC1
InChIInChI=1S/C12H25NOS/c1-11(2)3-6-13-7-10-15-12-4-8-14-9-5-12/h11-13H,3-10H2,1-2H3
InChIKeyMRWNMEYDMPVUMO-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine (CID 62989467) is 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine is CC(C)CCNCCSC1CCOCC1.
What is the InChIKey of 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine?
The InChIKey is MRWNMEYDMPVUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2)3-6-13-7-10-15-12-4-8-14-9-5-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine?
3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine has a molecular weight of 231.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 62989467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).