S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol

C16H26F3NOS — CID 145285457

IUPACS-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol
SMILESCC(C)(C)SN.OCCC(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O.C4H11NS/c13-12(14,15)11(8-9-16)7-6-10-4-2-1-3-5-10;1-4(2,3)6-5/h1-5,11,16H,6-9H2;5H2,1-3H3
InChIKeyHFJLZFVVAIGUTQ-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.57
Rot. Bonds5

About S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol

S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol (PubChem CID 145285457) has the molecular formula C16H26F3NOS and a molecular weight of 337.45 g/mol. Its IUPAC name is S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol.

Molecular Properties

Compound NameS-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol
PubChem CID145285457
Molecular FormulaC16H26F3NOS
Molecular Weight337.45 g/mol
Exact Mass337.17
IUPAC NameS-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol
SMILESCC(C)(C)SN.OCCC(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O.C4H11NS/c13-12(14,15)11(8-9-16)7-6-10-4-2-1-3-5-10;1-4(2,3)6-5/h1-5,11,16H,6-9H2;5H2,1-3H3
InChIKeyHFJLZFVVAIGUTQ-UHFFFAOYSA-N
XLogP4.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-phenyl-3-(trifluoromethyl)pentan-1-ol
CID 129452595
1,1,1-trifluoro-5-phenylpentan-3-ol
CID 61392717
[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene
CID 54500098
(2S)-4-phenylbutan-2-amine
CID 6994564
2-aminopropan-1-ol;2-phenylethanol
CID 174837900
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
3-iodo-5-phenylpentan-1-ol
CID 72737270
3-(trifluoromethylsulfanyl)butylbenzene
CID 138974426
3-(2-hydroxyethyl)-5-phenylpentan-2-one
CID 103344035
(3-tert-butyl-4,4-dimethylpentyl)benzene
CID 54223968
1,1,1,2,2-pentafluoro-5-phenylpentan-3-amine
CID 175153498
(4S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one
CID 101358224

Frequently Asked Questions

What is the IUPAC name of S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol?
The IUPAC name of S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol (CID 145285457) is S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol.
What is the SMILES notation for S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol?
The canonical SMILES for S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol is CC(C)(C)SN.OCCC(CCc1ccccc1)C(F)(F)F.
What is the InChIKey of S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol?
The InChIKey is HFJLZFVVAIGUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O.C4H11NS/c13-12(14,15)11(8-9-16)7-6-10-4-2-1-3-5-10;1-4(2,3)6-5/h1-5,11,16H,6-9H2;5H2,1-3H3.
What are the key properties of S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol?
S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol has a molecular weight of 337.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butylthiohydroxylamine;5-phenyl-3-(trifluoromethyl)pentan-1-ol is sourced from PubChem (CID 145285457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).