N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide

C13H18FNOS — CID 60699301

IUPACN-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-13(2,3)15-12(16)8-9-17-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyHVJIBSKJMLMXQV-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.22
Rot. Bonds4

About N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide

N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 60699301) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID60699301
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-13(2,3)15-12(16)8-9-17-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyHVJIBSKJMLMXQV-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide (CID 60699301) is N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide is CC(C)(C)NC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is HVJIBSKJMLMXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-13(2,3)15-12(16)8-9-17-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 255.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 60699301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).