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

C12H16ClNOS — CID 722552

IUPACN-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide
SMILESCC(C)(C)NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-12(2,3)14-11(15)8-16-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyGUCQCRCNURBVSP-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.35
Rot. Bonds3

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

N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 722552) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID722552
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC NameN-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide
SMILESCC(C)(C)NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-12(2,3)14-11(15)8-16-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyGUCQCRCNURBVSP-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.35
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-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide (CID 722552) is N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide is CC(C)(C)NC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is GUCQCRCNURBVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-12(2,3)14-11(15)8-16-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide?
N-tert-butyl-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 257.79 g/mol, XLogP of 3.35, 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-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 722552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).