2-[(1S)-1-aminoethyl]-4-sulfanylphenol

C8H11NOS — CID 130635425

IUPAC2-[(1S)-1-aminoethyl]-4-sulfanylphenol
SMILESC[C@H](N)c1cc(S)ccc1O
InChIInChI=1S/C8H11NOS/c1-5(9)7-4-6(11)2-3-8(7)10/h2-5,10-11H,9H2,1H3/t5-/m0/s1
InChIKeyNHWUUYVRGUVMRN-YFKPBYRVSA-N
MW169.25 g/mol
LogP1.70
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4-sulfanylphenol

2-[(1S)-1-aminoethyl]-4-sulfanylphenol (PubChem CID 130635425) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-sulfanylphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-sulfanylphenol
PubChem CID130635425
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name2-[(1S)-1-aminoethyl]-4-sulfanylphenol
SMILESC[C@H](N)c1cc(S)ccc1O
InChIInChI=1S/C8H11NOS/c1-5(9)7-4-6(11)2-3-8(7)10/h2-5,10-11H,9H2,1H3/t5-/m0/s1
InChIKeyNHWUUYVRGUVMRN-YFKPBYRVSA-N
XLogP1.70
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-sulfanylphenol?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-sulfanylphenol (CID 130635425) is 2-[(1S)-1-aminoethyl]-4-sulfanylphenol.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-sulfanylphenol?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-sulfanylphenol is C[C@H](N)c1cc(S)ccc1O.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-sulfanylphenol?
The InChIKey is NHWUUYVRGUVMRN-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11NOS/c1-5(9)7-4-6(11)2-3-8(7)10/h2-5,10-11H,9H2,1H3/t5-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-sulfanylphenol?
2-[(1S)-1-aminoethyl]-4-sulfanylphenol has a molecular weight of 169.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-sulfanylphenol is sourced from PubChem (CID 130635425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).