2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide

C12H15Cl2NOS — CID 162663908

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC(C)C(SCc1ccc(Cl)cc1Cl)C(N)=O
InChIInChI=1S/C12H15Cl2NOS/c1-7(2)11(12(15)16)17-6-8-3-4-9(13)5-10(8)14/h3-5,7,11H,6H2,1-2H3,(H2,15,16)
InChIKeyAUFCXAUHONVSJV-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.74
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide

2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide (PubChem CID 162663908) has the molecular formula C12H15Cl2NOS and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide
PubChem CID162663908
Molecular FormulaC12H15Cl2NOS
Molecular Weight292.23 g/mol
Exact Mass291.03
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC(C)C(SCc1ccc(Cl)cc1Cl)C(N)=O
InChIInChI=1S/C12H15Cl2NOS/c1-7(2)11(12(15)16)17-6-8-3-4-9(13)5-10(8)14/h3-5,7,11H,6H2,1-2H3,(H2,15,16)
InChIKeyAUFCXAUHONVSJV-UHFFFAOYSA-N
XLogP3.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride
CID 162654566
2-Cyclopentyl-2-[(3,5-dichlorophenyl)methylsulfanyl]acetamide
CID 162665282
2-[(2,4-Dichlorophenyl)methylsulfanyl]-2-phenylacetamide
CID 162676582
2-[(2,6-Dichlorobenzyl)sulfanyl]acetamide
CID 893931
2-[(2,4-Dichlorobenzyl)thio]acetohydrazide
CID 1483486
N-(tert-butyl)-2-[(2,6-dichlorobenzyl)sulfanyl]acetamide
CID 848217
2-[(2,6-dichlorobenzyl)thio]-N-methylacetamide
CID 894324
2-[(2,6-dichlorobenzyl)sulfanyl]-N,N-dimethylacetamide
CID 900355
2-(Bis(4-Chlorophenyl)Methylthio)Acetamide
CID 53324067
2-[(2-Chloro-6-fluorobenzyl)sulfanyl]acetamide
CID 961808
2-[(2-Chlorobenzyl)sulfanyl]acetamide
CID 958774
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}acetamide
CID 2288148

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide (CID 162663908) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide is CC(C)C(SCc1ccc(Cl)cc1Cl)C(N)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide?
The InChIKey is AUFCXAUHONVSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NOS/c1-7(2)11(12(15)16)17-6-8-3-4-9(13)5-10(8)14/h3-5,7,11H,6H2,1-2H3,(H2,15,16).
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide?
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide has a molecular weight of 292.23 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-methylbutanamide is sourced from PubChem (CID 162663908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).