2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile

C18H26FN3O3S — CID 90047152

IUPAC2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile
SMILESCC(C)(C#N)OCC[C@](C)(NSC(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C18H26FN3O3S/c1-16(2,3)26-21-18(6,9-10-25-17(4,5)12-20)14-11-13(22(23)24)7-8-15(14)19/h7-8,11,21H,9-10H2,1-6H3/t18-/m0/s1
InChIKeyMICKMTFQPADTEB-SFHVURJKSA-N
MW383.49 g/mol
LogP4.69
Rot. Bonds8

About 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile

2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile (PubChem CID 90047152) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile
PubChem CID90047152
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile
SMILESCC(C)(C#N)OCC[C@](C)(NSC(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C18H26FN3O3S/c1-16(2,3)26-21-18(6,9-10-25-17(4,5)12-20)14-11-13(22(23)24)7-8-15(14)19/h7-8,11,21H,9-10H2,1-6H3/t18-/m0/s1
InChIKeyMICKMTFQPADTEB-SFHVURJKSA-N
XLogP4.69
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile
CID 90047154
2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
CID 118672740
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173482382
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 67234510
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol
CID 86651933

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile?
The IUPAC name of 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile (CID 90047152) is 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile is CC(C)(C#N)OCC[C@](C)(NSC(C)(C)C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile?
The InChIKey is MICKMTFQPADTEB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-16(2,3)26-21-18(6,9-10-25-17(4,5)12-20)14-11-13(22(23)24)7-8-15(14)19/h7-8,11,21H,9-10H2,1-6H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile?
2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile has a molecular weight of 383.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile is sourced from PubChem (CID 90047152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).