N-tert-butyl-3-phenylsulfanylpropanamide

C13H19NOS — CID 875421

IUPACN-tert-butyl-3-phenylsulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCSc1ccccc1
InChIInChI=1S/C13H19NOS/c1-13(2,3)14-12(15)9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,14,15)
InChIKeyLKXFQZPMDLZPJK-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.08
Rot. Bonds4

About N-tert-butyl-3-phenylsulfanylpropanamide

N-tert-butyl-3-phenylsulfanylpropanamide (PubChem CID 875421) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-tert-butyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-3-phenylsulfanylpropanamide
PubChem CID875421
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-tert-butyl-3-phenylsulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCSc1ccccc1
InChIInChI=1S/C13H19NOS/c1-13(2,3)14-12(15)9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,14,15)
InChIKeyLKXFQZPMDLZPJK-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.08
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-phenylsulfanylpropanamide?
The IUPAC name of N-tert-butyl-3-phenylsulfanylpropanamide (CID 875421) is N-tert-butyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-tert-butyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-tert-butyl-3-phenylsulfanylpropanamide is CC(C)(C)NC(=O)CCSc1ccccc1.
What is the InChIKey of N-tert-butyl-3-phenylsulfanylpropanamide?
The InChIKey is LKXFQZPMDLZPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-13(2,3)14-12(15)9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,14,15).
What are the key properties of N-tert-butyl-3-phenylsulfanylpropanamide?
N-tert-butyl-3-phenylsulfanylpropanamide has a molecular weight of 237.37 g/mol, XLogP of 3.08, 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-phenylsulfanylpropanamide is sourced from PubChem (CID 875421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).