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

C16H20FNO2S — CID 65437630

IUPAC2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C16H20FNO2S/c1-16(2,3)21-11-15(20)18-13-8-7-12(14(17)10-13)6-4-5-9-19/h7-8,10,19H,5,9,11H2,1-3H3,(H,18,20)
InChIKeyJCRVQDFAVWTIPK-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.03
Rot. Bonds4

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

2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide (PubChem CID 65437630) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide
PubChem CID65437630
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC Name2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C16H20FNO2S/c1-16(2,3)21-11-15(20)18-13-8-7-12(14(17)10-13)6-4-5-9-19/h7-8,10,19H,5,9,11H2,1-3H3,(H,18,20)
InChIKeyJCRVQDFAVWTIPK-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.03
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-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 63334317
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 65435657
2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 81267904
1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea
CID 65435681
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 65434100
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 65436053
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]pyridine-4-carboxamide
CID 65435087
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide
CID 81330161
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxyacetamide
CID 104780644
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methoxyacetamide
CID 65432741
2-tert-butylsulfanyl-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60804365
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 65437435

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide (CID 65437630) is 2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide is CC(C)(C)SCC(=O)Nc1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide?
The InChIKey is JCRVQDFAVWTIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2S/c1-16(2,3)21-11-15(20)18-13-8-7-12(14(17)10-13)6-4-5-9-19/h7-8,10,19H,5,9,11H2,1-3H3,(H,18,20).
What are the key properties of 2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide?
2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide has a molecular weight of 309.41 g/mol, XLogP of 3.03, 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-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide is sourced from PubChem (CID 65437630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).