1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine

C10H20ClNO2S — CID 86040558

IUPAC1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine
SMILESCC(C)(C)S(=O)(=O)N1CC1CCCCCl
InChIInChI=1S/C10H20ClNO2S/c1-10(2,3)15(13,14)12-8-9(12)6-4-5-7-11/h9H,4-8H2,1-3H3
InChIKeySIEKYCSZZDGRFB-UHFFFAOYSA-N
MW253.79 g/mol
LogP2.21
Rot. Bonds5

About 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine

1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine (PubChem CID 86040558) has the molecular formula C10H20ClNO2S and a molecular weight of 253.79 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine.

Molecular Properties

Compound Name1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine
PubChem CID86040558
Molecular FormulaC10H20ClNO2S
Molecular Weight253.79 g/mol
Exact Mass253.09
IUPAC Name1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine
SMILESCC(C)(C)S(=O)(=O)N1CC1CCCCCl
InChIInChI=1S/C10H20ClNO2S/c1-10(2,3)15(13,14)12-8-9(12)6-4-5-7-11/h9H,4-8H2,1-3H3
InChIKeySIEKYCSZZDGRFB-UHFFFAOYSA-N
XLogP2.21
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.79
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine?
The IUPAC name of 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine (CID 86040558) is 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine.
What is the SMILES notation for 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine?
The canonical SMILES for 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine is CC(C)(C)S(=O)(=O)N1CC1CCCCCl.
What is the InChIKey of 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine?
The InChIKey is SIEKYCSZZDGRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO2S/c1-10(2,3)15(13,14)12-8-9(12)6-4-5-7-11/h9H,4-8H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine?
1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine has a molecular weight of 253.79 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-2-(4-chlorobutyl)aziridine is sourced from PubChem (CID 86040558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).