N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide

C13H19NOS — CID 846783

IUPACN-tert-butyl-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-10-5-7-11(8-6-10)16-9-12(15)14-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyPHBNJQUECOIFOB-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.00
Rot. Bonds3

About N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide

N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 846783) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-methylphenyl)sulfanylacetamide
PubChem CID846783
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-tert-butyl-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-10-5-7-11(8-6-10)16-9-12(15)14-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyPHBNJQUECOIFOB-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide (CID 846783) is N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is PHBNJQUECOIFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10-5-7-11(8-6-10)16-9-12(15)14-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15).
What are the key properties of N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide?
N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 237.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 846783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).