4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine

C16H36N2S — CID 91529085

IUPAC4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCSCCCCN(CC)CC
InChIInChI=1S/C16H36N2S/c1-5-17(6-2)13-9-11-15-19-16-12-10-14-18(7-3)8-4/h5-16H2,1-4H3
InChIKeyIBDOLWVERIRYRV-UHFFFAOYSA-N
MW288.54 g/mol
LogP3.96
Rot. Bonds14

About 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine

4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine (PubChem CID 91529085) has the molecular formula C16H36N2S and a molecular weight of 288.54 g/mol. Its IUPAC name is 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine
PubChem CID91529085
Molecular FormulaC16H36N2S
Molecular Weight288.54 g/mol
Exact Mass288.26
IUPAC Name4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCSCCCCN(CC)CC
InChIInChI=1S/C16H36N2S/c1-5-17(6-2)13-9-11-15-19-16-12-10-14-18(7-3)8-4/h5-16H2,1-4H3
InChIKeyIBDOLWVERIRYRV-UHFFFAOYSA-N
XLogP3.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
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-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine?
The IUPAC name of 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine (CID 91529085) is 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine.
What is the SMILES notation for 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine?
The canonical SMILES for 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine is CCN(CC)CCCCSCCCCN(CC)CC.
What is the InChIKey of 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine?
The InChIKey is IBDOLWVERIRYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2S/c1-5-17(6-2)13-9-11-15-19-16-12-10-14-18(7-3)8-4/h5-16H2,1-4H3.
What are the key properties of 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine?
4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine has a molecular weight of 288.54 g/mol, XLogP of 3.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine is sourced from PubChem (CID 91529085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).