N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide

C13H18FNOS — CID 2911837

IUPACN-(2-tert-butylsulfanylethyl)-4-fluorobenzamide
SMILESCC(C)(C)SCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-13(2,3)17-9-8-15-12(16)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyFPJLPIHFLLLNMT-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.09
Rot. Bonds4

About N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide

N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide (PubChem CID 2911837) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-fluorobenzamide
PubChem CID2911837
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-fluorobenzamide
SMILESCC(C)(C)SCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-13(2,3)17-9-8-15-12(16)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyFPJLPIHFLLLNMT-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide (CID 2911837) is N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide is CC(C)(C)SCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide?
The InChIKey is FPJLPIHFLLLNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-13(2,3)17-9-8-15-12(16)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide?
N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide has a molecular weight of 255.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-fluorobenzamide is sourced from PubChem (CID 2911837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).