4-(2-isothiocyanatoethyl)phenol

C9H9NOS — CID 10442282

IUPAC4-(2-isothiocyanatoethyl)phenol
SMILESOc1ccc(CCN=C=S)cc1
InChIInChI=1S/C9H9NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,11H,5-6H2
InChIKeyDDWUOCNNMSTNMY-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.04
Rot. Bonds3

About 4-(2-isothiocyanatoethyl)phenol

4-(2-isothiocyanatoethyl)phenol (PubChem CID 10442282) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-(2-isothiocyanatoethyl)phenol.

Molecular Properties

Compound Name4-(2-isothiocyanatoethyl)phenol
PubChem CID10442282
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4-(2-isothiocyanatoethyl)phenol
SMILESOc1ccc(CCN=C=S)cc1
InChIInChI=1S/C9H9NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,11H,5-6H2
InChIKeyDDWUOCNNMSTNMY-UHFFFAOYSA-N
XLogP2.04
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-isothiocyanatoethyl)phenol?
The IUPAC name of 4-(2-isothiocyanatoethyl)phenol (CID 10442282) is 4-(2-isothiocyanatoethyl)phenol.
What is the SMILES notation for 4-(2-isothiocyanatoethyl)phenol?
The canonical SMILES for 4-(2-isothiocyanatoethyl)phenol is Oc1ccc(CCN=C=S)cc1.
What is the InChIKey of 4-(2-isothiocyanatoethyl)phenol?
The InChIKey is DDWUOCNNMSTNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,11H,5-6H2.
What are the key properties of 4-(2-isothiocyanatoethyl)phenol?
4-(2-isothiocyanatoethyl)phenol has a molecular weight of 179.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isothiocyanatoethyl)phenol is sourced from PubChem (CID 10442282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).