isothiocyanato(phenyl)methanol

C8H7NOS — CID 87060591

IUPACisothiocyanato(phenyl)methanol
SMILESOC(N=C=S)c1ccccc1
InChIInChI=1S/C8H7NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5,8,10H
InChIKeyFIGWJNBIPQTCTJ-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.78
Rot. Bonds2

About isothiocyanato(phenyl)methanol

isothiocyanato(phenyl)methanol (PubChem CID 87060591) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is isothiocyanato(phenyl)methanol.

Molecular Properties

Compound Nameisothiocyanato(phenyl)methanol
PubChem CID87060591
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Nameisothiocyanato(phenyl)methanol
SMILESOC(N=C=S)c1ccccc1
InChIInChI=1S/C8H7NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5,8,10H
InChIKeyFIGWJNBIPQTCTJ-UHFFFAOYSA-N
XLogP1.78
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.78
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 isothiocyanato(phenyl)methanol?
The IUPAC name of isothiocyanato(phenyl)methanol (CID 87060591) is isothiocyanato(phenyl)methanol.
What is the SMILES notation for isothiocyanato(phenyl)methanol?
The canonical SMILES for isothiocyanato(phenyl)methanol is OC(N=C=S)c1ccccc1.
What is the InChIKey of isothiocyanato(phenyl)methanol?
The InChIKey is FIGWJNBIPQTCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5,8,10H.
What are the key properties of isothiocyanato(phenyl)methanol?
isothiocyanato(phenyl)methanol has a molecular weight of 165.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanato(phenyl)methanol is sourced from PubChem (CID 87060591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).