2-isothiocyanato-1-phenylethanol

C9H9NOS — CID 87482203

IUPAC2-isothiocyanato-1-phenylethanol
SMILESOC(CN=C=S)c1ccccc1
InChIInChI=1S/C9H9NOS/c11-9(6-10-7-12)8-4-2-1-3-5-8/h1-5,9,11H,6H2
InChIKeyZVDXXXYNMSCICN-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.82
Rot. Bonds3

About 2-isothiocyanato-1-phenylethanol

2-isothiocyanato-1-phenylethanol (PubChem CID 87482203) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-isothiocyanato-1-phenylethanol.

Molecular Properties

Compound Name2-isothiocyanato-1-phenylethanol
PubChem CID87482203
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-isothiocyanato-1-phenylethanol
SMILESOC(CN=C=S)c1ccccc1
InChIInChI=1S/C9H9NOS/c11-9(6-10-7-12)8-4-2-1-3-5-8/h1-5,9,11H,6H2
InChIKeyZVDXXXYNMSCICN-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
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 2-isothiocyanato-1-phenylethanol?
The IUPAC name of 2-isothiocyanato-1-phenylethanol (CID 87482203) is 2-isothiocyanato-1-phenylethanol.
What is the SMILES notation for 2-isothiocyanato-1-phenylethanol?
The canonical SMILES for 2-isothiocyanato-1-phenylethanol is OC(CN=C=S)c1ccccc1.
What is the InChIKey of 2-isothiocyanato-1-phenylethanol?
The InChIKey is ZVDXXXYNMSCICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-9(6-10-7-12)8-4-2-1-3-5-8/h1-5,9,11H,6H2.
What are the key properties of 2-isothiocyanato-1-phenylethanol?
2-isothiocyanato-1-phenylethanol has a molecular weight of 179.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-1-phenylethanol is sourced from PubChem (CID 87482203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).