3-isothiocyanatophenol

C7H5NOS — CID 820026

IUPAC3-isothiocyanatophenol
SMILESOc1cccc(N=C=S)c1
InChIInChI=1S/C7H5NOS/c9-7-3-1-2-6(4-7)8-5-10/h1-4,9H
InChIKeyBWZDLMGVEVSNBI-UHFFFAOYSA-N
MW151.19 g/mol
LogP2.13
Rot. Bonds1

About 3-isothiocyanatophenol

3-isothiocyanatophenol (PubChem CID 820026) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 3-isothiocyanatophenol.

Molecular Properties

Compound Name3-isothiocyanatophenol
PubChem CID820026
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name3-isothiocyanatophenol
SMILESOc1cccc(N=C=S)c1
InChIInChI=1S/C7H5NOS/c9-7-3-1-2-6(4-7)8-5-10/h1-4,9H
InChIKeyBWZDLMGVEVSNBI-UHFFFAOYSA-N
XLogP2.13
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 52.13
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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Related Compounds

3-Aminophenol
CID 11568
3-Nitrophenol
CID 11137
Phenol, 4-isothiocyanato-
CID 102208
3-Methoxyphenyl isothiocyanate
CID 137832
3-Aminophenol hydrochloride
CID 12231984
3-Azidophenol
CID 11367013
3-Amino-4-fluorophenol
CID 13519180
(3-Hydroxyphenyl)phenyldiazene
CID 15723297
phenol, 3-amino-, sodium salt
CID 23669774
3-Amino-2-fluorophenol
CID 19896037
N-(3-hydroxyphenyl)methanesulfonamide
CID 836758
3-Hydroxyaminophenol
CID 5460445

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanatophenol?
The IUPAC name of 3-isothiocyanatophenol (CID 820026) is 3-isothiocyanatophenol.
What is the SMILES notation for 3-isothiocyanatophenol?
The canonical SMILES for 3-isothiocyanatophenol is Oc1cccc(N=C=S)c1.
What is the InChIKey of 3-isothiocyanatophenol?
The InChIKey is BWZDLMGVEVSNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c9-7-3-1-2-6(4-7)8-5-10/h1-4,9H.
What are the key properties of 3-isothiocyanatophenol?
3-isothiocyanatophenol has a molecular weight of 151.19 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanatophenol is sourced from PubChem (CID 820026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).