S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C17H17NO4S2 — CID 11667696

IUPACS-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NO4S2/c1-12-3-9-16(10-4-12)24(21,22)18-15-7-5-14(6-8-15)17(20)11-23-13(2)19/h3-10,18H,11H2,1-2H3
InChIKeyJLCSWZSZKHXXJU-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.26
Rot. Bonds6

About S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11667696) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11667696
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC NameS-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NO4S2/c1-12-3-9-16(10-4-12)24(21,22)18-15-7-5-14(6-8-15)17(20)11-23-13(2)19/h3-10,18H,11H2,1-2H3
InChIKeyJLCSWZSZKHXXJU-UHFFFAOYSA-N
XLogP3.26
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11667696) is S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is JLCSWZSZKHXXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-12-3-9-16(10-4-12)24(21,22)18-15-7-5-14(6-8-15)17(20)11-23-13(2)19/h3-10,18H,11H2,1-2H3.
What are the key properties of S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 363.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11667696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).