N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

C13H17Cl2NOS — CID 848217

IUPACN-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H17Cl2NOS/c1-13(2,3)16-12(17)8-18-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyXJYBWFUYKUPCIX-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.14
Rot. Bonds4

About N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 848217) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
PubChem CID848217
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC NameN-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H17Cl2NOS/c1-13(2,3)16-12(17)8-18-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyXJYBWFUYKUPCIX-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.14
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-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (CID 848217) is N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is CC(C)(C)NC(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The InChIKey is XJYBWFUYKUPCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-13(2,3)16-12(17)8-18-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 306.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 848217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).