2-(4-amino-3-sulfanylphenyl)ethanol

C8H11NOS — CID 116994228

IUPAC2-(4-amino-3-sulfanylphenyl)ethanol
SMILESNc1ccc(CCO)cc1S
InChIInChI=1S/C8H11NOS/c9-7-2-1-6(3-4-10)5-8(7)11/h1-2,5,10-11H,3-4,9H2
InChIKeyDCTWUARMRMRMBZ-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.09
Rot. Bonds2

About 2-(4-amino-3-sulfanylphenyl)ethanol

2-(4-amino-3-sulfanylphenyl)ethanol (PubChem CID 116994228) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-(4-amino-3-sulfanylphenyl)ethanol.

Molecular Properties

Compound Name2-(4-amino-3-sulfanylphenyl)ethanol
PubChem CID116994228
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name2-(4-amino-3-sulfanylphenyl)ethanol
SMILESNc1ccc(CCO)cc1S
InChIInChI=1S/C8H11NOS/c9-7-2-1-6(3-4-10)5-8(7)11/h1-2,5,10-11H,3-4,9H2
InChIKeyDCTWUARMRMRMBZ-UHFFFAOYSA-N
XLogP1.09
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-sulfanylphenyl)ethanol?
The IUPAC name of 2-(4-amino-3-sulfanylphenyl)ethanol (CID 116994228) is 2-(4-amino-3-sulfanylphenyl)ethanol.
What is the SMILES notation for 2-(4-amino-3-sulfanylphenyl)ethanol?
The canonical SMILES for 2-(4-amino-3-sulfanylphenyl)ethanol is Nc1ccc(CCO)cc1S.
What is the InChIKey of 2-(4-amino-3-sulfanylphenyl)ethanol?
The InChIKey is DCTWUARMRMRMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c9-7-2-1-6(3-4-10)5-8(7)11/h1-2,5,10-11H,3-4,9H2.
What are the key properties of 2-(4-amino-3-sulfanylphenyl)ethanol?
2-(4-amino-3-sulfanylphenyl)ethanol has a molecular weight of 169.25 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-sulfanylphenyl)ethanol is sourced from PubChem (CID 116994228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).