3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid

C12H13NO2S — CID 5328540

IUPAC3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid
SMILESCN1C(=S)C(CCC(=O)O)c2ccccc21
InChIInChI=1S/C12H13NO2S/c1-13-10-5-3-2-4-8(10)9(12(13)16)6-7-11(14)15/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyLBALNCFWTZTSFW-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.41
Rot. Bonds3

About 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid

3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid (PubChem CID 5328540) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid
PubChem CID5328540
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid
SMILESCN1C(=S)C(CCC(=O)O)c2ccccc21
InChIInChI=1S/C12H13NO2S/c1-13-10-5-3-2-4-8(10)9(12(13)16)6-7-11(14)15/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyLBALNCFWTZTSFW-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid (CID 5328540) is 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid is CN1C(=S)C(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid?
The InChIKey is LBALNCFWTZTSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-13-10-5-3-2-4-8(10)9(12(13)16)6-7-11(14)15/h2-5,9H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid?
3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-sulfanylidene-3H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5328540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).