4-hydroxysulfanylbenzonitrile

C7H5NOS — CID 67172799

IUPAC4-hydroxysulfanylbenzonitrile
SMILESN#Cc1ccc(SO)cc1
InChIInChI=1S/C7H5NOS/c8-5-6-1-3-7(10-9)4-2-6/h1-4,9H
InChIKeyNIYDHHZXGAZOFZ-UHFFFAOYSA-N
MW151.19 g/mol
LogP2.12
Rot. Bonds1

About 4-hydroxysulfanylbenzonitrile

4-hydroxysulfanylbenzonitrile (PubChem CID 67172799) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 4-hydroxysulfanylbenzonitrile.

Molecular Properties

Compound Name4-hydroxysulfanylbenzonitrile
PubChem CID67172799
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name4-hydroxysulfanylbenzonitrile
SMILESN#Cc1ccc(SO)cc1
InChIInChI=1S/C7H5NOS/c8-5-6-1-3-7(10-9)4-2-6/h1-4,9H
InChIKeyNIYDHHZXGAZOFZ-UHFFFAOYSA-N
XLogP2.12
TPSA44.02 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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxysulfanylbenzonitrile?
The IUPAC name of 4-hydroxysulfanylbenzonitrile (CID 67172799) is 4-hydroxysulfanylbenzonitrile.
What is the SMILES notation for 4-hydroxysulfanylbenzonitrile?
The canonical SMILES for 4-hydroxysulfanylbenzonitrile is N#Cc1ccc(SO)cc1.
What is the InChIKey of 4-hydroxysulfanylbenzonitrile?
The InChIKey is NIYDHHZXGAZOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c8-5-6-1-3-7(10-9)4-2-6/h1-4,9H.
What are the key properties of 4-hydroxysulfanylbenzonitrile?
4-hydroxysulfanylbenzonitrile has a molecular weight of 151.19 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxysulfanylbenzonitrile is sourced from PubChem (CID 67172799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).