N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine

C9H19NS — CID 62577332

IUPACN-(2-tert-butylsulfanylethyl)prop-2-en-1-amine
SMILESC=CCNCCSC(C)(C)C
InChIInChI=1S/C9H19NS/c1-5-6-10-7-8-11-9(2,3)4/h5,10H,1,6-8H2,2-4H3
InChIKeyZZNKGECLRGHWKL-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.29
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine

N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine (PubChem CID 62577332) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)prop-2-en-1-amine
PubChem CID62577332
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC NameN-(2-tert-butylsulfanylethyl)prop-2-en-1-amine
SMILESC=CCNCCSC(C)(C)C
InChIInChI=1S/C9H19NS/c1-5-6-10-7-8-11-9(2,3)4/h5,10H,1,6-8H2,2-4H3
InChIKeyZZNKGECLRGHWKL-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-tert-butylsulfanylethyl)prop-2-en-1-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 N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine (CID 62577332) is N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine is C=CCNCCSC(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is ZZNKGECLRGHWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-5-6-10-7-8-11-9(2,3)4/h5,10H,1,6-8H2,2-4H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine?
N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 62577332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).