2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine

C12H27NOS — CID 126582592

IUPAC2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine
SMILESCCCCSC(CN(C)C)OC(C)CC
InChIInChI=1S/C12H27NOS/c1-6-8-9-15-12(10-13(4)5)14-11(3)7-2/h11-12H,6-10H2,1-5H3
InChIKeyLNHUAIFYTWQDCG-UHFFFAOYSA-N
MW233.42 g/mol
LogP3.22
Rot. Bonds9

About 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine

2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine (PubChem CID 126582592) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine
PubChem CID126582592
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine
SMILESCCCCSC(CN(C)C)OC(C)CC
InChIInChI=1S/C12H27NOS/c1-6-8-9-15-12(10-13(4)5)14-11(3)7-2/h11-12H,6-10H2,1-5H3
InChIKeyLNHUAIFYTWQDCG-UHFFFAOYSA-N
XLogP3.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine (CID 126582592) is 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine is CCCCSC(CN(C)C)OC(C)CC.
What is the InChIKey of 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine?
The InChIKey is LNHUAIFYTWQDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-6-8-9-15-12(10-13(4)5)14-11(3)7-2/h11-12H,6-10H2,1-5H3.
What are the key properties of 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine?
2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine has a molecular weight of 233.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-2-butylsulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 126582592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).