2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide

C17H23NO2S — CID 63334317

IUPAC2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CSC(C)(C)C)cc1C#CCCO
InChIInChI=1S/C17H23NO2S/c1-13-8-9-15(11-14(13)7-5-6-10-19)18-16(20)12-21-17(2,3)4/h8-9,11,19H,6,10,12H2,1-4H3,(H,18,20)
InChIKeyALGDRUNXAYGCOC-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.20
Rot. Bonds4

About 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide

2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide (PubChem CID 63334317) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
PubChem CID63334317
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CSC(C)(C)C)cc1C#CCCO
InChIInChI=1S/C17H23NO2S/c1-13-8-9-15(11-14(13)7-5-6-10-19)18-16(20)12-21-17(2,3)4/h8-9,11,19H,6,10,12H2,1-4H3,(H,18,20)
InChIKeyALGDRUNXAYGCOC-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 65437630
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide
CID 55201169
2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 81267904
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 63333834
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 63334275
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-3-methoxypropanamide
CID 62590421
2-chloro-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 106688725
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide (CID 63334317) is 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CSC(C)(C)C)cc1C#CCCO.
What is the InChIKey of 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide?
The InChIKey is ALGDRUNXAYGCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13-8-9-15(11-14(13)7-5-6-10-19)18-16(20)12-21-17(2,3)4/h8-9,11,19H,6,10,12H2,1-4H3,(H,18,20).
What are the key properties of 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide?
2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide has a molecular weight of 305.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 63334317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).