(4-amino-2-chloro-5-hydroxyphenyl) thiocyanate

C7H5ClN2OS — CID 130017951

IUPAC(4-amino-2-chloro-5-hydroxyphenyl) thiocyanate
SMILESN#CSc1cc(O)c(N)cc1Cl
InChIInChI=1S/C7H5ClN2OS/c8-4-1-5(10)6(11)2-7(4)12-3-9/h1-2,11H,10H2
InChIKeyNVFKFLYPEQJKFO-UHFFFAOYSA-N
MW200.65 g/mol
LogP2.20
Rot. Bonds1

About (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate

(4-amino-2-chloro-5-hydroxyphenyl) thiocyanate (PubChem CID 130017951) has the molecular formula C7H5ClN2OS and a molecular weight of 200.65 g/mol. Its IUPAC name is (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-2-chloro-5-hydroxyphenyl) thiocyanate
PubChem CID130017951
Molecular FormulaC7H5ClN2OS
Molecular Weight200.65 g/mol
Exact Mass199.98
IUPAC Name(4-amino-2-chloro-5-hydroxyphenyl) thiocyanate
SMILESN#CSc1cc(O)c(N)cc1Cl
InChIInChI=1S/C7H5ClN2OS/c8-4-1-5(10)6(11)2-7(4)12-3-9/h1-2,11H,10H2
InChIKeyNVFKFLYPEQJKFO-UHFFFAOYSA-N
XLogP2.20
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate?
The IUPAC name of (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate (CID 130017951) is (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate.
What is the SMILES notation for (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate?
The canonical SMILES for (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate is N#CSc1cc(O)c(N)cc1Cl.
What is the InChIKey of (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate?
The InChIKey is NVFKFLYPEQJKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2OS/c8-4-1-5(10)6(11)2-7(4)12-3-9/h1-2,11H,10H2.
What are the key properties of (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate?
(4-amino-2-chloro-5-hydroxyphenyl) thiocyanate has a molecular weight of 200.65 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chloro-5-hydroxyphenyl) thiocyanate is sourced from PubChem (CID 130017951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).