3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid

C11H11NO2S — CID 5328539

IUPAC3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid
SMILESO=C(O)CCC1C(=S)Nc2ccccc21
InChIInChI=1S/C11H11NO2S/c13-10(14)6-5-8-7-3-1-2-4-9(7)12-11(8)15/h1-4,8H,5-6H2,(H,12,15)(H,13,14)
InChIKeyXZFPVQIMSWHDCR-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.39
Rot. Bonds3

About 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid

3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid (PubChem CID 5328539) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid
PubChem CID5328539
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid
SMILESO=C(O)CCC1C(=S)Nc2ccccc21
InChIInChI=1S/C11H11NO2S/c13-10(14)6-5-8-7-3-1-2-4-9(7)12-11(8)15/h1-4,8H,5-6H2,(H,12,15)(H,13,14)
InChIKeyXZFPVQIMSWHDCR-UHFFFAOYSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Oxindole-3-acetic acid
CID 3080590
3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328540
4-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328543
3-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanamide
CID 5328590
beta-3-Oxindolylalanine
CID 13393248
2-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 5328535
2,3-dihydro-1-methyl-2-thioxo-1H-indole-3-acetic acid
CID 5328536
1H-Indole-3-acetic acid, 2,3-dihydro-2-thioxo-, methyl ester
CID 5328537
methyl 2-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetate
CID 5328538
methyl 2,3-dihydro-2-thioxo-1H-indole-3-propanoate
CID 5328541
methyl 3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoate
CID 5328542
4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328544

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid?
The IUPAC name of 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid (CID 5328539) is 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid is O=C(O)CCC1C(=S)Nc2ccccc21.
What is the InChIKey of 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid?
The InChIKey is XZFPVQIMSWHDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-10(14)6-5-8-7-3-1-2-4-9(7)12-11(8)15/h1-4,8H,5-6H2,(H,12,15)(H,13,14).
What are the key properties of 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid?
3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoic acid is sourced from PubChem (CID 5328539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).