(2S)-1-methylsulfonyl-2-propan-2-ylaziridine

C6H13NO2S — CID 45096188

IUPAC(2S)-1-methylsulfonyl-2-propan-2-ylaziridine
SMILESCC(C)[C@H]1CN1S(C)(=O)=O
InChIInChI=1S/C6H13NO2S/c1-5(2)6-4-7(6)10(3,8)9/h5-6H,4H2,1-3H3/t6-,7?/m1/s1
InChIKeyOOLUMFFNUXZWQO-ULUSZKPHSA-N
MW163.24 g/mol
LogP0.29
Rot. Bonds2

About (2S)-1-methylsulfonyl-2-propan-2-ylaziridine

(2S)-1-methylsulfonyl-2-propan-2-ylaziridine (PubChem CID 45096188) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2S)-1-methylsulfonyl-2-propan-2-ylaziridine.

Molecular Properties

Compound Name(2S)-1-methylsulfonyl-2-propan-2-ylaziridine
PubChem CID45096188
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2S)-1-methylsulfonyl-2-propan-2-ylaziridine
SMILESCC(C)[C@H]1CN1S(C)(=O)=O
InChIInChI=1S/C6H13NO2S/c1-5(2)6-4-7(6)10(3,8)9/h5-6H,4H2,1-3H3/t6-,7?/m1/s1
InChIKeyOOLUMFFNUXZWQO-ULUSZKPHSA-N
XLogP0.29
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-1-methylsulfonyl-2-propan-2-ylaziridine?
The IUPAC name of (2S)-1-methylsulfonyl-2-propan-2-ylaziridine (CID 45096188) is (2S)-1-methylsulfonyl-2-propan-2-ylaziridine.
What is the SMILES notation for (2S)-1-methylsulfonyl-2-propan-2-ylaziridine?
The canonical SMILES for (2S)-1-methylsulfonyl-2-propan-2-ylaziridine is CC(C)[C@H]1CN1S(C)(=O)=O.
What is the InChIKey of (2S)-1-methylsulfonyl-2-propan-2-ylaziridine?
The InChIKey is OOLUMFFNUXZWQO-ULUSZKPHSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-5(2)6-4-7(6)10(3,8)9/h5-6H,4H2,1-3H3/t6-,7?/m1/s1.
What are the key properties of (2S)-1-methylsulfonyl-2-propan-2-ylaziridine?
(2S)-1-methylsulfonyl-2-propan-2-ylaziridine has a molecular weight of 163.24 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methylsulfonyl-2-propan-2-ylaziridine is sourced from PubChem (CID 45096188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).