3-[(E)-4-aminobut-2-enyl]sulfanylphenol

C10H13NOS — CID 104590010

IUPAC3-[(E)-4-aminobut-2-enyl]sulfanylphenol
SMILESNC/C=C/CSc1cccc(O)c1
InChIInChI=1S/C10H13NOS/c11-6-1-2-7-13-10-5-3-4-9(12)8-10/h1-5,8,12H,6-7,11H2/b2-1+
InChIKeyNNYZUCQVLNCSCM-OWOJBTEDSA-N
MW195.29 g/mol
LogP2.00
Rot. Bonds4

About 3-[(E)-4-aminobut-2-enyl]sulfanylphenol

3-[(E)-4-aminobut-2-enyl]sulfanylphenol (PubChem CID 104590010) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-[(E)-4-aminobut-2-enyl]sulfanylphenol.

Molecular Properties

Compound Name3-[(E)-4-aminobut-2-enyl]sulfanylphenol
PubChem CID104590010
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name3-[(E)-4-aminobut-2-enyl]sulfanylphenol
SMILESNC/C=C/CSc1cccc(O)c1
InChIInChI=1S/C10H13NOS/c11-6-1-2-7-13-10-5-3-4-9(12)8-10/h1-5,8,12H,6-7,11H2/b2-1+
InChIKeyNNYZUCQVLNCSCM-OWOJBTEDSA-N
XLogP2.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-aminobut-2-enyl]sulfanylphenol?
The IUPAC name of 3-[(E)-4-aminobut-2-enyl]sulfanylphenol (CID 104590010) is 3-[(E)-4-aminobut-2-enyl]sulfanylphenol.
What is the SMILES notation for 3-[(E)-4-aminobut-2-enyl]sulfanylphenol?
The canonical SMILES for 3-[(E)-4-aminobut-2-enyl]sulfanylphenol is NC/C=C/CSc1cccc(O)c1.
What is the InChIKey of 3-[(E)-4-aminobut-2-enyl]sulfanylphenol?
The InChIKey is NNYZUCQVLNCSCM-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H13NOS/c11-6-1-2-7-13-10-5-3-4-9(12)8-10/h1-5,8,12H,6-7,11H2/b2-1+.
What are the key properties of 3-[(E)-4-aminobut-2-enyl]sulfanylphenol?
3-[(E)-4-aminobut-2-enyl]sulfanylphenol has a molecular weight of 195.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-aminobut-2-enyl]sulfanylphenol is sourced from PubChem (CID 104590010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).