N-tert-butylsulfanyl-3-ethenylazetidin-3-amine

C9H18N2S — CID 166888629

IUPACN-tert-butylsulfanyl-3-ethenylazetidin-3-amine
SMILESC=CC1(NSC(C)(C)C)CNC1
InChIInChI=1S/C9H18N2S/c1-5-9(6-10-7-9)11-12-8(2,3)4/h5,10-11H,1,6-7H2,2-4H3
InChIKeyRXYFKEWUMVKXNW-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.55
Rot. Bonds3

About N-tert-butylsulfanyl-3-ethenylazetidin-3-amine

N-tert-butylsulfanyl-3-ethenylazetidin-3-amine (PubChem CID 166888629) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is N-tert-butylsulfanyl-3-ethenylazetidin-3-amine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-3-ethenylazetidin-3-amine
PubChem CID166888629
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC NameN-tert-butylsulfanyl-3-ethenylazetidin-3-amine
SMILESC=CC1(NSC(C)(C)C)CNC1
InChIInChI=1S/C9H18N2S/c1-5-9(6-10-7-9)11-12-8(2,3)4/h5,10-11H,1,6-7H2,2-4H3
InChIKeyRXYFKEWUMVKXNW-UHFFFAOYSA-N
XLogP1.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-3-ethenylazetidin-3-amine?
The IUPAC name of N-tert-butylsulfanyl-3-ethenylazetidin-3-amine (CID 166888629) is N-tert-butylsulfanyl-3-ethenylazetidin-3-amine.
What is the SMILES notation for N-tert-butylsulfanyl-3-ethenylazetidin-3-amine?
The canonical SMILES for N-tert-butylsulfanyl-3-ethenylazetidin-3-amine is C=CC1(NSC(C)(C)C)CNC1.
What is the InChIKey of N-tert-butylsulfanyl-3-ethenylazetidin-3-amine?
The InChIKey is RXYFKEWUMVKXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-5-9(6-10-7-9)11-12-8(2,3)4/h5,10-11H,1,6-7H2,2-4H3.
What are the key properties of N-tert-butylsulfanyl-3-ethenylazetidin-3-amine?
N-tert-butylsulfanyl-3-ethenylazetidin-3-amine has a molecular weight of 186.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-3-ethenylazetidin-3-amine is sourced from PubChem (CID 166888629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).