N-(2-methylbut-3-yn-2-yl)thiolan-3-amine

C9H15NS — CID 63997092

IUPACN-(2-methylbut-3-yn-2-yl)thiolan-3-amine
SMILESC#CC(C)(C)NC1CCSC1
InChIInChI=1S/C9H15NS/c1-4-9(2,3)10-8-5-6-11-7-8/h1,8,10H,5-7H2,2-3H3
InChIKeyJUGHTGPNHRCFBQ-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.49
Rot. Bonds2

About N-(2-methylbut-3-yn-2-yl)thiolan-3-amine

N-(2-methylbut-3-yn-2-yl)thiolan-3-amine (PubChem CID 63997092) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)thiolan-3-amine.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)thiolan-3-amine
PubChem CID63997092
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC NameN-(2-methylbut-3-yn-2-yl)thiolan-3-amine
SMILESC#CC(C)(C)NC1CCSC1
InChIInChI=1S/C9H15NS/c1-4-9(2,3)10-8-5-6-11-7-8/h1,8,10H,5-7H2,2-3H3
InChIKeyJUGHTGPNHRCFBQ-UHFFFAOYSA-N
XLogP1.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)thiolan-3-amine?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)thiolan-3-amine (CID 63997092) is N-(2-methylbut-3-yn-2-yl)thiolan-3-amine.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)thiolan-3-amine?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)thiolan-3-amine is C#CC(C)(C)NC1CCSC1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)thiolan-3-amine?
The InChIKey is JUGHTGPNHRCFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-9(2,3)10-8-5-6-11-7-8/h1,8,10H,5-7H2,2-3H3.
What are the key properties of N-(2-methylbut-3-yn-2-yl)thiolan-3-amine?
N-(2-methylbut-3-yn-2-yl)thiolan-3-amine has a molecular weight of 169.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)thiolan-3-amine is sourced from PubChem (CID 63997092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).