(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol

C14H20FNOS — CID 144942795

IUPAC(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol
SMILESC[C@H](O)C/C(=N\SC(C)(C)C)c1ccccc1F
InChIInChI=1S/C14H20FNOS/c1-10(17)9-13(16-18-14(2,3)4)11-7-5-6-8-12(11)15/h5-8,10,17H,9H2,1-4H3/b16-13+/t10-/m0/s1
InChIKeyVADCCTDVEQDSCG-CDSOTZFASA-N
MW269.38 g/mol
LogP3.83
Rot. Bonds4

About (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol

(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol (PubChem CID 144942795) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol
PubChem CID144942795
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol
SMILESC[C@H](O)C/C(=N\SC(C)(C)C)c1ccccc1F
InChIInChI=1S/C14H20FNOS/c1-10(17)9-13(16-18-14(2,3)4)11-7-5-6-8-12(11)15/h5-8,10,17H,9H2,1-4H3/b16-13+/t10-/m0/s1
InChIKeyVADCCTDVEQDSCG-CDSOTZFASA-N
XLogP3.83
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(Z)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 164919356
1-(2-fluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456290
2-fluoro-N-(2-hydroxypropyl)benzamide
CID 43391205
3-(2-fluorophenyl)-2-methyl-3-oxopropanal
CID 112677228
3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol
CID 156745497
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
2-fluoro-N-(2-hydroxypropylcarbamothioyl)benzamide
CID 17161957
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540
N-(3,3-dimethylbutan-2-yl)-2-fluorobenzamide
CID 3713730
1-(2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724047
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
methyl (3R)-3-[(2-fluorobenzoyl)amino]butanoate
CID 95575620

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol?
The IUPAC name of (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol (CID 144942795) is (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol.
What is the SMILES notation for (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol?
The canonical SMILES for (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol is C[C@H](O)C/C(=N\SC(C)(C)C)c1ccccc1F.
What is the InChIKey of (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol?
The InChIKey is VADCCTDVEQDSCG-CDSOTZFASA-N. The full InChI is InChI=1S/C14H20FNOS/c1-10(17)9-13(16-18-14(2,3)4)11-7-5-6-8-12(11)15/h5-8,10,17H,9H2,1-4H3/b16-13+/t10-/m0/s1.
What are the key properties of (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol?
(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol has a molecular weight of 269.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol is sourced from PubChem (CID 144942795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).