[4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate

C15H23NO2S — CID 129076673

IUPAC[4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(S)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H23NO2S/c1-14(2,3)13(17)18-10-11-6-8-12(9-7-11)16-15(4,5)19/h6-9,16,19H,10H2,1-5H3
InChIKeyCCFHYMVNKPYIIJ-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.85
Rot. Bonds4

About [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate

[4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 129076673) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID129076673
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name[4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(S)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H23NO2S/c1-14(2,3)13(17)18-10-11-6-8-12(9-7-11)16-15(4,5)19/h6-9,16,19H,10H2,1-5H3
InChIKeyCCFHYMVNKPYIIJ-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(methylamino)phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 142561776
[4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate
CID 146908653
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate
CID 162276066
(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10585997
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
CID 163433987
(4-acetamidophenyl)methyl N-tert-butylcarbamate
CID 155455042
3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
CID 151857946
(4-hydrazinylphenyl)methyl acetate
CID 123892480
4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
CID 154609660

Frequently Asked Questions

What is the IUPAC name of [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate (CID 129076673) is [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate is CC(C)(S)Nc1ccc(COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is CCFHYMVNKPYIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-14(2,3)13(17)18-10-11-6-8-12(9-7-11)16-15(4,5)19/h6-9,16,19H,10H2,1-5H3.
What are the key properties of [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate?
[4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 281.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129076673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).