1-[(S)-tert-butylsulfinyl]-2-propylaziridine

C9H19NOS — CID 134989011

IUPAC1-[(S)-tert-butylsulfinyl]-2-propylaziridine
SMILESCCCC1CN1[S@@](=O)C(C)(C)C
InChIInChI=1S/C9H19NOS/c1-5-6-8-7-10(8)12(11)9(2,3)4/h8H,5-7H2,1-4H3/t8?,10?,12-/m0/s1
InChIKeyDBBLYOFRRRHTKX-VCJLRHCSSA-N
MW189.32 g/mol
LogP1.93
Rot. Bonds3

About 1-[(S)-tert-butylsulfinyl]-2-propylaziridine

1-[(S)-tert-butylsulfinyl]-2-propylaziridine (PubChem CID 134989011) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 1-[(S)-tert-butylsulfinyl]-2-propylaziridine.

Molecular Properties

Compound Name1-[(S)-tert-butylsulfinyl]-2-propylaziridine
PubChem CID134989011
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name1-[(S)-tert-butylsulfinyl]-2-propylaziridine
SMILESCCCC1CN1[S@@](=O)C(C)(C)C
InChIInChI=1S/C9H19NOS/c1-5-6-8-7-10(8)12(11)9(2,3)4/h8H,5-7H2,1-4H3/t8?,10?,12-/m0/s1
InChIKeyDBBLYOFRRRHTKX-VCJLRHCSSA-N
XLogP1.93
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-tert-butylsulfinyl]-2-propylaziridine?
The IUPAC name of 1-[(S)-tert-butylsulfinyl]-2-propylaziridine (CID 134989011) is 1-[(S)-tert-butylsulfinyl]-2-propylaziridine.
What is the SMILES notation for 1-[(S)-tert-butylsulfinyl]-2-propylaziridine?
The canonical SMILES for 1-[(S)-tert-butylsulfinyl]-2-propylaziridine is CCCC1CN1[S@@](=O)C(C)(C)C.
What is the InChIKey of 1-[(S)-tert-butylsulfinyl]-2-propylaziridine?
The InChIKey is DBBLYOFRRRHTKX-VCJLRHCSSA-N. The full InChI is InChI=1S/C9H19NOS/c1-5-6-8-7-10(8)12(11)9(2,3)4/h8H,5-7H2,1-4H3/t8?,10?,12-/m0/s1.
What are the key properties of 1-[(S)-tert-butylsulfinyl]-2-propylaziridine?
1-[(S)-tert-butylsulfinyl]-2-propylaziridine has a molecular weight of 189.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-tert-butylsulfinyl]-2-propylaziridine is sourced from PubChem (CID 134989011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).