2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile

C22H26FN3O3S — CID 90047154

IUPAC2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile
SMILESCC(C)(C)SN[C@@](C)(C[C@H](OCC#N)c1ccccc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H26FN3O3S/c1-21(2,3)30-25-22(4,18-14-17(26(27)28)10-11-19(18)23)15-20(29-13-12-24)16-8-6-5-7-9-16/h5-11,14,20,25H,13,15H2,1-4H3/t20-,22-/m0/s1
InChIKeyFTDSDYGCDBEPAJ-UNMCSNQZSA-N
MW431.53 g/mol
LogP5.66
Rot. Bonds9

About 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile

2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile (PubChem CID 90047154) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile.

Molecular Properties

Compound Name2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile
PubChem CID90047154
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile
SMILESCC(C)(C)SN[C@@](C)(C[C@H](OCC#N)c1ccccc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H26FN3O3S/c1-21(2,3)30-25-22(4,18-14-17(26(27)28)10-11-19(18)23)15-20(29-13-12-24)16-8-6-5-7-9-16/h5-11,14,20,25H,13,15H2,1-4H3/t20-,22-/m0/s1
InChIKeyFTDSDYGCDBEPAJ-UNMCSNQZSA-N
XLogP5.66
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.66
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-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile
CID 90047152
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
CID 22285277
2-fluoro-N-(2-methoxy-1-phenylethyl)-5-nitroaniline
CID 103463796
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
CID 118672740
2-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
CID 47051887
(2R)-N-(2-fluoro-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1343901
N-(2-fluoro-5-nitrophenyl)-3,3-diphenylpropanamide
CID 4043303

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile?
The IUPAC name of 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile (CID 90047154) is 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile.
What is the SMILES notation for 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile?
The canonical SMILES for 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile is CC(C)(C)SN[C@@](C)(C[C@H](OCC#N)c1ccccc1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile?
The InChIKey is FTDSDYGCDBEPAJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-21(2,3)30-25-22(4,18-14-17(26(27)28)10-11-19(18)23)15-20(29-13-12-24)16-8-6-5-7-9-16/h5-11,14,20,25H,13,15H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile?
2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile has a molecular weight of 431.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)-1-phenylbutoxy]acetonitrile is sourced from PubChem (CID 90047154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).