2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide

C16H18FNO2S — CID 60821196

IUPAC2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(C#CCCO)cc1F)C1CCSC1
InChIInChI=1S/C16H18FNO2S/c1-18(13-7-9-21-11-13)16(20)14-6-5-12(10-15(14)17)4-2-3-8-19/h5-6,10,13,19H,3,7-9,11H2,1H3
InChIKeyJWECOUMTDUTURT-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.14
Rot. Bonds3

About 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide

2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide (PubChem CID 60821196) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
PubChem CID60821196
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(C#CCCO)cc1F)C1CCSC1
InChIInChI=1S/C16H18FNO2S/c1-18(13-7-9-21-11-13)16(20)14-6-5-12(10-15(14)17)4-2-3-8-19/h5-6,10,13,19H,3,7-9,11H2,1H3
InChIKeyJWECOUMTDUTURT-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The IUPAC name of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide (CID 60821196) is 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide is CN(C(=O)c1ccc(C#CCCO)cc1F)C1CCSC1.
What is the InChIKey of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The InChIKey is JWECOUMTDUTURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-18(13-7-9-21-11-13)16(20)14-6-5-12(10-15(14)17)4-2-3-8-19/h5-6,10,13,19H,3,7-9,11H2,1H3.
What are the key properties of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide has a molecular weight of 307.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 60821196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).