4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

C13H17Cl2NO2S — CID 75380072

IUPAC4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-8-11(14)5-6-12(10)15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyJJTUQAXSAJTWPI-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.11
Rot. Bonds6

About 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (PubChem CID 75380072) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
PubChem CID75380072
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-8-11(14)5-6-12(10)15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyJJTUQAXSAJTWPI-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-dichlorobenzyl)sulfanyl]-N,N-dimethylacetamide
CID 900355
4-[(3,4-dichlorophenyl)methanesulfinyl]-N,N-dimethylbutanamide
CID 75380064
3-[(2-chlorophenyl)methylsulfonyl]-N-methylpropanamide
CID 47206697
4-[(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380063
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380065
4-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 97225405
4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 97225406
4-[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 97225409
4-[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 97225410
2-[(3-chlorophenyl)methylsulfonyl]-N-methylpropanamide
CID 45891791
3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 72060160
S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate
CID 12769193

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (CID 75380072) is 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is CN(C)C(=O)CCCS(=O)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The InChIKey is JJTUQAXSAJTWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-8-11(14)5-6-12(10)15/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide has a molecular weight of 322.26 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 75380072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).