1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine

C13H27NOS — CID 115894013

IUPAC1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine
SMILESC=C(C)COCCNC(C)CSC(C)(C)C
InChIInChI=1S/C13H27NOS/c1-11(2)9-15-8-7-14-12(3)10-16-13(4,5)6/h12,14H,1,7-10H2,2-6H3
InChIKeyJFJJWHMNSWFZOY-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.09
Rot. Bonds8

About 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine

1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine (PubChem CID 115894013) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine
PubChem CID115894013
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine
SMILESC=C(C)COCCNC(C)CSC(C)(C)C
InChIInChI=1S/C13H27NOS/c1-11(2)9-15-8-7-14-12(3)10-16-13(4,5)6/h12,14H,1,7-10H2,2-6H3
InChIKeyJFJJWHMNSWFZOY-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine 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 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine (CID 115894013) is 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine is C=C(C)COCCNC(C)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine?
The InChIKey is JFJJWHMNSWFZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11(2)9-15-8-7-14-12(3)10-16-13(4,5)6/h12,14H,1,7-10H2,2-6H3.
What are the key properties of 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine?
1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine has a molecular weight of 245.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine is sourced from PubChem (CID 115894013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).