S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

C18H17NO5S2 — CID 11538378

IUPACS-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C18H17NO5S2/c1-12(20)25-11-17(21)13-2-4-15(5-3-13)19-26(22,23)16-6-7-18-14(10-16)8-9-24-18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyIJJKLQPQHYUMEA-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.88
Rot. Bonds6

About S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11538378) has the molecular formula C18H17NO5S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11538378
Molecular FormulaC18H17NO5S2
Molecular Weight391.47 g/mol
Exact Mass391.05
IUPAC NameS-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C18H17NO5S2/c1-12(20)25-11-17(21)13-2-4-15(5-3-13)19-26(22,23)16-6-7-18-14(10-16)8-9-24-18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyIJJKLQPQHYUMEA-UHFFFAOYSA-N
XLogP2.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11280414
Thioacetic acid S-{2-oxo-2-[4-(4-trifluoromethoxy-benzenesulfonylamino)-phenyl]-ethyl}ester
CID 11430433
S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11509729
S-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11625086
S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11639772
S-[2-oxo-2-[4-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11690588
S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11697190
N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380398
N-[6-(4-Methoxy-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide
CID 10808713
Ethyl 2-[3-(4-methoxy-phenylsulfamoyl)-phenyl]-2-oxoethyl trithiocarbonate
CID 24894778
Methyl [4-({[4-(aminocarbonyl)phenyl]amino}sulfonyl)-2-methylphenoxy]acetate
CID 1298200
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]phenyl]methanesulfonamide
CID 8085697

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (CID 11538378) is S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is IJJKLQPQHYUMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S2/c1-12(20)25-11-17(21)13-2-4-15(5-3-13)19-26(22,23)16-6-7-18-14(10-16)8-9-24-18/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 391.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11538378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).