2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide

C15H23NO2S — CID 78854668

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)NCCCO)cc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)12-5-7-13(8-6-12)19-11-14(18)16-9-4-10-17/h5-8,17H,4,9-11H2,1-3H3,(H,16,18)
InChIKeyIIUSNADJGFFQIW-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.57
Rot. Bonds6

About 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide

2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide (PubChem CID 78854668) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide
PubChem CID78854668
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)NCCCO)cc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)12-5-7-13(8-6-12)19-11-14(18)16-9-4-10-17/h5-8,17H,4,9-11H2,1-3H3,(H,16,18)
InChIKeyIIUSNADJGFFQIW-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107318521
N-(5-hydroxypentyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 107318867
N-(5-hydroxypentyl)-2-pyridin-4-ylsulfanylacetamide
CID 107318881
2-(4-acetamidophenyl)sulfanyl-N-(4-tert-butylphenyl)acetamide
CID 40604506
2-(4-tert-butylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide
CID 4008461
2-(3,4-difluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107319095
2-(4-tert-butylphenyl)sulfanyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)acetamide
CID 31008586
2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
CID 55711321
N-(3-aminopropyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 119405825
1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea
CID 110901095
2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511892
4-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 7847490

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide (CID 78854668) is 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide is CC(C)(C)c1ccc(SCC(=O)NCCCO)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide?
The InChIKey is IIUSNADJGFFQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,3)12-5-7-13(8-6-12)19-11-14(18)16-9-4-10-17/h5-8,17H,4,9-11H2,1-3H3,(H,16,18).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide?
2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide has a molecular weight of 281.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 78854668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).