2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide

C15H22FNO2S — CID 97237202

IUPAC2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)CSC(C)(C)C)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO2S/c1-10(17-13(18)9-20-15(2,3)4)14(19)11-5-7-12(16)8-6-11/h5-8,10,14,19H,9H2,1-4H3,(H,17,18)/t10-,14-/m1/s1
InChIKeyZCEIXLACBNDTGB-QMTHXVAHSA-N
MW299.41 g/mol
LogP2.90
Rot. Bonds5

About 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide

2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide (PubChem CID 97237202) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
PubChem CID97237202
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)CSC(C)(C)C)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO2S/c1-10(17-13(18)9-20-15(2,3)4)14(19)11-5-7-12(16)8-6-11/h5-8,10,14,19H,9H2,1-4H3,(H,17,18)/t10-,14-/m1/s1
InChIKeyZCEIXLACBNDTGB-QMTHXVAHSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000365
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 97237255
N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide
CID 110017592
2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81228466
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-phenoxyacetamide
CID 97069041
2-cyclohexyloxy-N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 97237223
2-tert-butylsulfanyl-N-propan-2-ylacetamide
CID 126656909
1-(2,6-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116785
2-[bis(4-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 34233996
1-(4-acetylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111115072
(2R)-2-butoxy-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]propanamide
CID 97237186
N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-(4-methylphenyl)-2-oxoacetamide
CID 111115069

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide (CID 97237202) is 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide is C[C@@H](NC(=O)CSC(C)(C)C)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is ZCEIXLACBNDTGB-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-10(17-13(18)9-20-15(2,3)4)14(19)11-5-7-12(16)8-6-11/h5-8,10,14,19H,9H2,1-4H3,(H,17,18)/t10-,14-/m1/s1.
What are the key properties of 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide?
2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 299.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 97237202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).