N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide

C13H18FNOS2 — CID 107036007

IUPACN-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
SMILESCCSCCC(C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C13H18FNOS2/c1-3-18-7-6-9(2)15-13(16)10-4-5-11(14)12(17)8-10/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyGKGVOQGYUXEFIW-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.38
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide

N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide (PubChem CID 107036007) has the molecular formula C13H18FNOS2 and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
PubChem CID107036007
Molecular FormulaC13H18FNOS2
Molecular Weight287.43 g/mol
Exact Mass287.08
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
SMILESCCSCCC(C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C13H18FNOS2/c1-3-18-7-6-9(2)15-13(16)10-4-5-11(14)12(17)8-10/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyGKGVOQGYUXEFIW-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 113245327
4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
CID 107029570
N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide
CID 113245328
4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide
CID 107035149
N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide
CID 107025789
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697220
4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
CID 107035469
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
CID 107036265
4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 115730415
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
4-bromo-N-(4-ethylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115666720

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide (CID 107036007) is N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide is CCSCCC(C)NC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide?
The InChIKey is GKGVOQGYUXEFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS2/c1-3-18-7-6-9(2)15-13(16)10-4-5-11(14)12(17)8-10/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide?
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide has a molecular weight of 287.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107036007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).