(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide

C16H24FNO2S — CID 38012795

IUPAC(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)NCCSC(C)(C)C
InChIInChI=1S/C16H24FNO2S/c1-5-14(20-13-8-6-12(17)7-9-13)15(19)18-10-11-21-16(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyKNTDHYYVDJZLBQ-AWEZNQCLSA-N
MW313.44 g/mol
LogP3.63
Rot. Bonds7

About (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide

(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide (PubChem CID 38012795) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide
PubChem CID38012795
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC Name(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)NCCSC(C)(C)C
InChIInChI=1S/C16H24FNO2S/c1-5-14(20-13-8-6-12(17)7-9-13)15(19)18-10-11-21-16(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyKNTDHYYVDJZLBQ-AWEZNQCLSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
(2S)-N-(2-cyclohexylsulfanylethyl)-2-(4-fluorophenoxy)butanamide
CID 92684204
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide
CID 46772169
(2R)-N-[3-(dimethylamino)propyl]-2-(4-fluorophenoxy)butanamide
CID 99952368
(2S)-2-(4-fluorophenoxy)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 92683031
(2R)-2-(4-fluorophenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92671976
(2S)-2-(4-fluorophenoxy)-N-(3-phenylpropyl)butanamide
CID 99952431
2-(4-fluorophenoxy)-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 46771830
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenoxy)butanamide
CID 99130903
(2R)-2-(4-fluorophenoxy)butanoyl chloride
CID 51980396
(2S)-2-(4-fluorophenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]butanamide
CID 99951781
1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea
CID 86884516

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide?
The IUPAC name of (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide (CID 38012795) is (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide.
What is the SMILES notation for (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide?
The canonical SMILES for (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide is CC[C@H](Oc1ccc(F)cc1)C(=O)NCCSC(C)(C)C.
What is the InChIKey of (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide?
The InChIKey is KNTDHYYVDJZLBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-5-14(20-13-8-6-12(17)7-9-13)15(19)18-10-11-21-16(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide?
(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide has a molecular weight of 313.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide is sourced from PubChem (CID 38012795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).