N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide

C18H19Cl2NO2S2 — CID 129078970

IUPACN-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCc1c(Cl)ccc(Cl)c1Sc1ccccc1C=O
InChIInChI=1S/C18H19Cl2NO2S2/c1-18(2,3)25(23)21-10-13-14(19)8-9-15(20)17(13)24-16-7-5-4-6-12(16)11-22/h4-9,11,21H,10H2,1-3H3
InChIKeyHAAYTOMUNZOJJG-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.51
Rot. Bonds6

About N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide

N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 129078970) has the molecular formula C18H19Cl2NO2S2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID129078970
Molecular FormulaC18H19Cl2NO2S2
Molecular Weight416.40 g/mol
Exact Mass415.02
IUPAC NameN-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCc1c(Cl)ccc(Cl)c1Sc1ccccc1C=O
InChIInChI=1S/C18H19Cl2NO2S2/c1-18(2,3)25(23)21-10-13-14(19)8-9-15(20)17(13)24-16-7-5-4-6-12(16)11-22/h4-9,11,21H,10H2,1-3H3
InChIKeyHAAYTOMUNZOJJG-UHFFFAOYSA-N
XLogP5.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide (CID 129078970) is N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCc1c(Cl)ccc(Cl)c1Sc1ccccc1C=O.
What is the InChIKey of N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HAAYTOMUNZOJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2S2/c1-18(2,3)25(23)21-10-13-14(19)8-9-15(20)17(13)24-16-7-5-4-6-12(16)11-22/h4-9,11,21H,10H2,1-3H3.
What are the key properties of N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide?
N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 416.40 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129078970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).