S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate

C18H17NO2S2 — CID 143156137

IUPACS-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc2c(c1)CCN2Sc1ccccc1
InChIInChI=1S/C18H17NO2S2/c1-13(20)22-12-18(21)15-7-8-17-14(11-15)9-10-19(17)23-16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3
InChIKeyIZSUTWWYZSPGAT-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.22
Rot. Bonds5

About S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate

S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate (PubChem CID 143156137) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
PubChem CID143156137
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC NameS-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc2c(c1)CCN2Sc1ccccc1
InChIInChI=1S/C18H17NO2S2/c1-13(20)22-12-18(21)15-7-8-17-14(11-15)9-10-19(17)23-16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3
InChIKeyIZSUTWWYZSPGAT-UHFFFAOYSA-N
XLogP4.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
CID 11660815
1-methyl-N-(2-phenylsulfanylpropyl)-2,3-dihydroindole-5-carboxamide
CID 86817217
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707
S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
CID 143157844
1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 20866210
S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate
CID 143157732
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347038
1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate (CID 143156137) is S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc2c(c1)CCN2Sc1ccccc1.
What is the InChIKey of S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate?
The InChIKey is IZSUTWWYZSPGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-13(20)22-12-18(21)15-7-8-17-14(11-15)9-10-19(17)23-16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3.
What are the key properties of S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate?
S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate has a molecular weight of 343.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate is sourced from PubChem (CID 143156137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).