6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid

C26H39NO2S2 — CID 70413138

IUPAC6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid
SMILESCCCCCCCCCCc1ccc(C(CCCCC(=O)O)Sc2ccccc2N)s1
InChIInChI=1S/C26H39NO2S2/c1-2-3-4-5-6-7-8-9-14-21-19-20-25(30-21)24(17-12-13-18-26(28)29)31-23-16-11-10-15-22(23)27/h10-11,15-16,19-20,24H,2-9,12-14,17-18,27H2,1H3,(H,28,29)
InChIKeyJKNKYMFRLNTPMF-UHFFFAOYSA-N
MW461.74 g/mol
LogP8.49
Rot. Bonds17

About 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid

6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid (PubChem CID 70413138) has the molecular formula C26H39NO2S2 and a molecular weight of 461.74 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid
PubChem CID70413138
Molecular FormulaC26H39NO2S2
Molecular Weight461.74 g/mol
Exact Mass461.24
IUPAC Name6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid
SMILESCCCCCCCCCCc1ccc(C(CCCCC(=O)O)Sc2ccccc2N)s1
InChIInChI=1S/C26H39NO2S2/c1-2-3-4-5-6-7-8-9-14-21-19-20-25(30-21)24(17-12-13-18-26(28)29)31-23-16-11-10-15-22(23)27/h10-11,15-16,19-20,24H,2-9,12-14,17-18,27H2,1H3,(H,28,29)
InChIKeyJKNKYMFRLNTPMF-UHFFFAOYSA-N
XLogP8.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid (CID 70413138) is 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid is CCCCCCCCCCc1ccc(C(CCCCC(=O)O)Sc2ccccc2N)s1.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid?
The InChIKey is JKNKYMFRLNTPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2S2/c1-2-3-4-5-6-7-8-9-14-21-19-20-25(30-21)24(17-12-13-18-26(28)29)31-23-16-11-10-15-22(23)27/h10-11,15-16,19-20,24H,2-9,12-14,17-18,27H2,1H3,(H,28,29).
What are the key properties of 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid?
6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid has a molecular weight of 461.74 g/mol, XLogP of 8.49, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid is sourced from PubChem (CID 70413138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).