S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

C18H17NO6S2 — CID 11509729

IUPACS-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H17NO6S2/c1-12(20)26-11-16(21)13-2-4-14(5-3-13)19-27(22,23)15-6-7-17-18(10-15)25-9-8-24-17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyPHYNPPKGIMSOMR-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.72
Rot. Bonds6

About S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11509729) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11509729
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC NameS-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H17NO6S2/c1-12(20)26-11-16(21)13-2-4-14(5-3-13)19-27(22,23)15-6-7-17-18(10-15)25-9-8-24-17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyPHYNPPKGIMSOMR-UHFFFAOYSA-N
XLogP2.72
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (CID 11509729) is S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is PHYNPPKGIMSOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S2/c1-12(20)26-11-16(21)13-2-4-14(5-3-13)19-27(22,23)15-6-7-17-18(10-15)25-9-8-24-17/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 407.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11509729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).