2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide

C13H16ClF2NO2S — CID 26901516

IUPAC2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H16ClF2NO2S/c1-13(2,3)20-7-11(18)17-8-4-5-10(9(14)6-8)19-12(15)16/h4-6,12H,7H2,1-3H3,(H,17,18)
InChIKeyPHSGJWUAWJHXFW-UHFFFAOYSA-N
MW323.79 g/mol
LogP4.41
Rot. Bonds5

About 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide

2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide (PubChem CID 26901516) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
PubChem CID26901516
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC Name2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H16ClF2NO2S/c1-13(2,3)20-7-11(18)17-8-4-5-10(9(14)6-8)19-12(15)16/h4-6,12H,7H2,1-3H3,(H,17,18)
InChIKeyPHSGJWUAWJHXFW-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide (CID 26901516) is 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide is CC(C)(C)SCC(=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is PHSGJWUAWJHXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c1-13(2,3)20-7-11(18)17-8-4-5-10(9(14)6-8)19-12(15)16/h4-6,12H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide?
2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 323.79 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 26901516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).