1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine

C13H17F2NO2S — CID 166897808

IUPAC1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine
SMILESCOc1cc(F)c(C2CN2S(=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H17F2NO2S/c1-13(2,3)19(17)16-7-11(16)12-9(14)5-8(18-4)6-10(12)15/h5-6,11H,7H2,1-4H3
InChIKeyBJFJPKHFEZHSIP-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.79
Rot. Bonds3

About 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine

1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine (PubChem CID 166897808) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine.

Molecular Properties

Compound Name1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine
PubChem CID166897808
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine
SMILESCOc1cc(F)c(C2CN2S(=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H17F2NO2S/c1-13(2,3)19(17)16-7-11(16)12-9(14)5-8(18-4)6-10(12)15/h5-6,11H,7H2,1-4H3
InChIKeyBJFJPKHFEZHSIP-UHFFFAOYSA-N
XLogP2.79
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.79
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

1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine
CID 163863964
(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-2-one
CID 142493849
(2R)-1-[(R)-tert-butylsulfinyl]-2-(4-methoxyphenyl)piperidine
CID 164673653
3-(2,6-difluoro-4-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-pyrrole
CID 134531950
[5-(2-fluoro-4,6-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117424729
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 59655941
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 139017374
1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-amine
CID 153340141
tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate
CID 157379722
4-chloro-1-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168687823
2-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-1-yl]ethanol
CID 139475766
(4R)-1-(6-cyclopropyl-4-methoxy-2-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 170370379

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine?
The IUPAC name of 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine (CID 166897808) is 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine.
What is the SMILES notation for 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine?
The canonical SMILES for 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine is COc1cc(F)c(C2CN2S(=O)C(C)(C)C)c(F)c1.
What is the InChIKey of 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine?
The InChIKey is BJFJPKHFEZHSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-13(2,3)19(17)16-7-11(16)12-9(14)5-8(18-4)6-10(12)15/h5-6,11H,7H2,1-4H3.
What are the key properties of 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine?
1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine has a molecular weight of 289.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine is sourced from PubChem (CID 166897808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).