S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate

C21H28N2O3S3 — CID 20732126

IUPACS-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(C)N(CCN(C)C)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H28N2O3S3/c1-17(16-27-18(2)24)23(15-14-22(3)4)29(25,26)21-12-10-20(11-13-21)28-19-8-6-5-7-9-19/h5-13,17H,14-16H2,1-4H3
InChIKeyFUXPOKNIWWTGDY-UHFFFAOYSA-N
MW452.67 g/mol
LogP4.06
Rot. Bonds10

About S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate

S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate (PubChem CID 20732126) has the molecular formula C21H28N2O3S3 and a molecular weight of 452.67 g/mol. Its IUPAC name is S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate
PubChem CID20732126
Molecular FormulaC21H28N2O3S3
Molecular Weight452.67 g/mol
Exact Mass452.13
IUPAC NameS-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(C)N(CCN(C)C)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H28N2O3S3/c1-17(16-27-18(2)24)23(15-14-22(3)4)29(25,26)21-12-10-20(11-13-21)28-19-8-6-5-7-9-19/h5-13,17H,14-16H2,1-4H3
InChIKeyFUXPOKNIWWTGDY-UHFFFAOYSA-N
XLogP4.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate?
The IUPAC name of S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate (CID 20732126) is S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate?
The canonical SMILES for S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate is CC(=O)SCC(C)N(CCN(C)C)S(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate?
The InChIKey is FUXPOKNIWWTGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S3/c1-17(16-27-18(2)24)23(15-14-22(3)4)29(25,26)21-12-10-20(11-13-21)28-19-8-6-5-7-9-19/h5-13,17H,14-16H2,1-4H3.
What are the key properties of S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate?
S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate has a molecular weight of 452.67 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate is sourced from PubChem (CID 20732126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).