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

C10H9NO2S — CID 5328535

IUPAC2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid
SMILESO=C(O)CC1C(=S)Nc2ccccc21
InChIInChI=1S/C10H9NO2S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)
InChIKeyKTIODNZPIYCZSR-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.00
Rot. Bonds2

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

2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid (PubChem CID 5328535) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid
PubChem CID5328535
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid
SMILESO=C(O)CC1C(=S)Nc2ccccc21
InChIInChI=1S/C10H9NO2S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)
InChIKeyKTIODNZPIYCZSR-UHFFFAOYSA-N
XLogP2.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.00
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
alpha-Cyano-2,3-dihydro-2-oxo-1H-indole-3-acetic acid
CID 41166
3-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328539
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
1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-, methyl ester
CID 11287197
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 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid?
The IUPAC name of 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid (CID 5328535) is 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid?
The canonical SMILES for 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid is O=C(O)CC1C(=S)Nc2ccccc21.
What is the InChIKey of 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid?
The InChIKey is KTIODNZPIYCZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13).
What are the key properties of 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid?
2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid has a molecular weight of 207.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetic acid is sourced from PubChem (CID 5328535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).