3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid

C21H23NO4S2 — CID 67554508

IUPAC3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid
SMILESCc1[nH]c2ccccc2c1SCC(=O)O.O=C(O)CCSCc1ccccc1
InChIInChI=1S/C11H11NO2S.C10H12O2S/c1-7-11(15-6-10(13)14)8-4-2-3-5-9(8)12-7;11-10(12)6-7-13-8-9-4-2-1-3-5-9/h2-5,12H,6H2,1H3,(H,13,14);1-5H,6-8H2,(H,11,12)
InChIKeyFYBZKQRWPRRSMA-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.05
Rot. Bonds8

About 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid

3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid (PubChem CID 67554508) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid
PubChem CID67554508
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid
SMILESCc1[nH]c2ccccc2c1SCC(=O)O.O=C(O)CCSCc1ccccc1
InChIInChI=1S/C11H11NO2S.C10H12O2S/c1-7-11(15-6-10(13)14)8-4-2-3-5-9(8)12-7;11-10(12)6-7-13-8-9-4-2-1-3-5-9/h2-5,12H,6H2,1H3,(H,13,14);1-5H,6-8H2,(H,11,12)
InChIKeyFYBZKQRWPRRSMA-UHFFFAOYSA-N
XLogP5.05
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid (CID 67554508) is 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid is Cc1[nH]c2ccccc2c1SCC(=O)O.O=C(O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid?
The InChIKey is FYBZKQRWPRRSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S.C10H12O2S/c1-7-11(15-6-10(13)14)8-4-2-3-5-9(8)12-7;11-10(12)6-7-13-8-9-4-2-1-3-5-9/h2-5,12H,6H2,1H3,(H,13,14);1-5H,6-8H2,(H,11,12).
What are the key properties of 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid?
3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid has a molecular weight of 417.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylpropanoic acid;2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 67554508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).