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

C11H23NOS — CID 62991609

IUPACN-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine
SMILESCCNCCCCSC1CCOCC1
InChIInChI=1S/C11H23NOS/c1-2-12-7-3-4-10-14-11-5-8-13-9-6-11/h11-12H,2-10H2,1H3
InChIKeyWQWHOELTIHACJC-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.29
Rot. Bonds7

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

N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine (PubChem CID 62991609) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine
PubChem CID62991609
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameN-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine
SMILESCCNCCCCSC1CCOCC1
InChIInChI=1S/C11H23NOS/c1-2-12-7-3-4-10-14-11-5-8-13-9-6-11/h11-12H,2-10H2,1H3
InChIKeyWQWHOELTIHACJC-UHFFFAOYSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.29
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 N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine?
The IUPAC name of N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine (CID 62991609) is N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine.
What is the SMILES notation for N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine?
The canonical SMILES for N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine is CCNCCCCSC1CCOCC1.
What is the InChIKey of N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine?
The InChIKey is WQWHOELTIHACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-2-12-7-3-4-10-14-11-5-8-13-9-6-11/h11-12H,2-10H2,1H3.
What are the key properties of N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine?
N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine has a molecular weight of 217.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 62991609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).