N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine

C11H21NS — CID 65135532

IUPACN-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine
SMILESC#CCC(CSCC(C)C)NCC
InChIInChI=1S/C11H21NS/c1-5-7-11(12-6-2)9-13-8-10(3)4/h1,10-12H,6-9H2,2-4H3
InChIKeyQBRFLHMBOYXJHQ-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.38
Rot. Bonds7

About N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine

N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine (PubChem CID 65135532) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine
PubChem CID65135532
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine
SMILESC#CCC(CSCC(C)C)NCC
InChIInChI=1S/C11H21NS/c1-5-7-11(12-6-2)9-13-8-10(3)4/h1,10-12H,6-9H2,2-4H3
InChIKeyQBRFLHMBOYXJHQ-UHFFFAOYSA-N
XLogP2.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-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 N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine?
The IUPAC name of N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine (CID 65135532) is N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine.
What is the SMILES notation for N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine?
The canonical SMILES for N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine is C#CCC(CSCC(C)C)NCC.
What is the InChIKey of N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine?
The InChIKey is QBRFLHMBOYXJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-5-7-11(12-6-2)9-13-8-10(3)4/h1,10-12H,6-9H2,2-4H3.
What are the key properties of N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine?
N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine has a molecular weight of 199.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methylpropylsulfanyl)pent-4-yn-2-amine is sourced from PubChem (CID 65135532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).