(2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol

C17H18N2OS — CID 6926658

IUPAC(2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol
SMILESNc1ccccc1SC[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C17H18N2OS/c18-15-6-2-4-8-17(15)21-12-14(20)11-19-10-9-13-5-1-3-7-16(13)19/h1-10,14,20H,11-12,18H2/t14-/m0/s1
InChIKeyJWBDZYWSSBZJLM-AWEZNQCLSA-N
MW298.41 g/mol
LogP3.38
Rot. Bonds5

About (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol

(2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol (PubChem CID 6926658) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol
PubChem CID6926658
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol
SMILESNc1ccccc1SC[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C17H18N2OS/c18-15-6-2-4-8-17(15)21-12-14(20)11-19-10-9-13-5-1-3-7-16(13)19/h1-10,14,20H,11-12,18H2/t14-/m0/s1
InChIKeyJWBDZYWSSBZJLM-AWEZNQCLSA-N
XLogP3.38
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol (CID 6926658) is (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol is Nc1ccccc1SC[C@@H](O)Cn1ccc2ccccc21.
What is the InChIKey of (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol?
The InChIKey is JWBDZYWSSBZJLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-15-6-2-4-8-17(15)21-12-14(20)11-19-10-9-13-5-1-3-7-16(13)19/h1-10,14,20H,11-12,18H2/t14-/m0/s1.
What are the key properties of (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol?
(2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol has a molecular weight of 298.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol is sourced from PubChem (CID 6926658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).