2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione

C7H7NOS — CID 173402173

IUPAC2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione
SMILESON=CC1=CC=CCC1=S
InChIInChI=1S/C7H7NOS/c9-8-5-6-3-1-2-4-7(6)10/h1-3,5,9H,4H2
InChIKeyPGKCVCZMZGXFHT-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.70
Rot. Bonds1

About 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione

2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 173402173) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione
PubChem CID173402173
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione
SMILESON=CC1=CC=CCC1=S
InChIInChI=1S/C7H7NOS/c9-8-5-6-3-1-2-4-7(6)10/h1-3,5,9H,4H2
InChIKeyPGKCVCZMZGXFHT-UHFFFAOYSA-N
XLogP1.70
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione (CID 173402173) is 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione is ON=CC1=CC=CCC1=S.
What is the InChIKey of 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is PGKCVCZMZGXFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c9-8-5-6-3-1-2-4-7(6)10/h1-3,5,9H,4H2.
What are the key properties of 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione?
2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 153.21 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 173402173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).