1-benzylsulfonyl-2-propan-2-ylaziridine

C12H17NO2S — CID 175123088

IUPAC1-benzylsulfonyl-2-propan-2-ylaziridine
SMILESCC(C)C1CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-10(2)12-8-13(12)16(14,15)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyBWXOSJGYUJMDQV-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.86
Rot. Bonds4

About 1-benzylsulfonyl-2-propan-2-ylaziridine

1-benzylsulfonyl-2-propan-2-ylaziridine (PubChem CID 175123088) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-propan-2-ylaziridine.

Molecular Properties

Compound Name1-benzylsulfonyl-2-propan-2-ylaziridine
PubChem CID175123088
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-benzylsulfonyl-2-propan-2-ylaziridine
SMILESCC(C)C1CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-10(2)12-8-13(12)16(14,15)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyBWXOSJGYUJMDQV-UHFFFAOYSA-N
XLogP1.86
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.86
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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Related Compounds

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4-benzylsulfonyl-1,2,6-trimethylpiperazine
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1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine
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1-(1-benzylsulfonylpiperidin-2-yl)-N-ethylethanamine
CID 63854553
1-benzylsulfonyl-3,5-dimethylpiperidine
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1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
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(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
CID 67131918
1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine
CID 177395353
2-benzyl-4-benzylsulfonyl-5-methylmorpholine
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4-benzylsulfonyl-5-methyl-2-phenylmorpholine
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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-propan-2-ylaziridine?
The IUPAC name of 1-benzylsulfonyl-2-propan-2-ylaziridine (CID 175123088) is 1-benzylsulfonyl-2-propan-2-ylaziridine.
What is the SMILES notation for 1-benzylsulfonyl-2-propan-2-ylaziridine?
The canonical SMILES for 1-benzylsulfonyl-2-propan-2-ylaziridine is CC(C)C1CN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-2-propan-2-ylaziridine?
The InChIKey is BWXOSJGYUJMDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-10(2)12-8-13(12)16(14,15)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-2-propan-2-ylaziridine?
1-benzylsulfonyl-2-propan-2-ylaziridine has a molecular weight of 239.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-propan-2-ylaziridine is sourced from PubChem (CID 175123088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).