N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide

C11H10FNOS — CID 107036265

IUPACN-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
SMILESC#CC(C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C11H10FNOS/c1-3-7(2)13-11(14)8-4-5-9(12)10(15)6-8/h1,4-7,15H,2H3,(H,13,14)
InChIKeyCODPOXRZSHXTQH-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.87
Rot. Bonds2

About N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide

N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide (PubChem CID 107036265) has the molecular formula C11H10FNOS and a molecular weight of 223.27 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
PubChem CID107036265
Molecular FormulaC11H10FNOS
Molecular Weight223.27 g/mol
Exact Mass223.05
IUPAC NameN-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
SMILESC#CC(C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C11H10FNOS/c1-3-7(2)13-11(14)8-4-5-9(12)10(15)6-8/h1,4-7,15H,2H3,(H,13,14)
InChIKeyCODPOXRZSHXTQH-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
CID 107029570
4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide
CID 107035149
N-but-3-yn-2-yl-3-fluorobenzamide
CID 114389984
4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
CID 107035469
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide
CID 107025789
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
CID 114389842
N-but-3-yn-2-yl-4-chloro-2-fluorobenzamide
CID 114390061
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107036007
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
N-but-3-yn-2-yl-1-methyl-2-oxopyridine-4-carboxamide
CID 104919690

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide (CID 107036265) is N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide is C#CC(C)NC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide?
The InChIKey is CODPOXRZSHXTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNOS/c1-3-7(2)13-11(14)8-4-5-9(12)10(15)6-8/h1,4-7,15H,2H3,(H,13,14).
What are the key properties of N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide?
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide has a molecular weight of 223.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107036265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).