2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide

C13H18FNOS2 — CID 114129326

IUPAC2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide
SMILESCSCCCCCNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H18FNOS2/c1-18-8-4-2-3-7-15-13(16)11-9-10(17)5-6-12(11)14/h5-6,9,17H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyKUBHFJONHOAEET-UHFFFAOYSA-N
MW287.42 g/mol
LogP3.38
Rot. Bonds7

About 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide

2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide (PubChem CID 114129326) has the molecular formula C13H18FNOS2 and a molecular weight of 287.42 g/mol. Its IUPAC name is 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide
PubChem CID114129326
Molecular FormulaC13H18FNOS2
Molecular Weight287.42 g/mol
Exact Mass287.08
IUPAC Name2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide
SMILESCSCCCCCNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H18FNOS2/c1-18-8-4-2-3-7-15-13(16)11-9-10(17)5-6-12(11)14/h5-6,9,17H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyKUBHFJONHOAEET-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
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

2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493
5-amino-2-fluoro-N-(4-methylsulfanylbutyl)benzamide
CID 113487135
2-fluoro-N-(5-methylsulfanylpentyl)benzamide
CID 104920148
2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide
CID 107033370
5-amino-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63980674
4-fluoro-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920099
4-fluoro-3-methyl-N-(6-methylsulfanylhexyl)benzamide
CID 113412198
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
2-fluoro-N-[3-[methyl(propan-2-yl)amino]propyl]-5-sulfanylbenzamide
CID 106040669
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079
4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
CID 115635798

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide (CID 114129326) is 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide is CSCCCCCNC(=O)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide?
The InChIKey is KUBHFJONHOAEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS2/c1-18-8-4-2-3-7-15-13(16)11-9-10(17)5-6-12(11)14/h5-6,9,17H,2-4,7-8H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide?
2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide has a molecular weight of 287.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide is sourced from PubChem (CID 114129326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).