2H-1,4-benzoxazine-2-thiol

C8H7NOS — CID 141496450

IUPAC2H-1,4-benzoxazine-2-thiol
SMILESSC1C=Nc2ccccc2O1
InChIInChI=1S/C8H7NOS/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5,8,11H
InChIKeyJLEOEUYANDFXFZ-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.04
Rot. Bonds

About 2H-1,4-benzoxazine-2-thiol

2H-1,4-benzoxazine-2-thiol (PubChem CID 141496450) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 2H-1,4-benzoxazine-2-thiol.

Molecular Properties

Compound Name2H-1,4-benzoxazine-2-thiol
PubChem CID141496450
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name2H-1,4-benzoxazine-2-thiol
SMILESSC1C=Nc2ccccc2O1
InChIInChI=1S/C8H7NOS/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5,8,11H
InChIKeyJLEOEUYANDFXFZ-UHFFFAOYSA-N
XLogP2.04
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2H-1,4-benzoxazine-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propan-2-yl-2H-1,4-benzoxazine
CID 91262938
2-(2-fluoroethyl)-2H-1,4-benzoxazine
CID 141055461
2-(2-methoxyphenyl)-2H-1,4-benzoxazine
CID 22752537
2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine
CID 174456497
2H-chromene-2-thiol
CID 154323304
2-fluoro-3-methyl-2H-1,4-benzoxazine
CID 151953033
3-naphthalen-2-yl-3H-1,5-benzoxazepin-2-one
CID 172994211
2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride
CID 141019823
1,2-dihydroquinoxalin-2-amine
CID 67737882
(3S)-3-methyl-3H-indole
CID 90192707
28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene
CID 135452481
(3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 71601976

Frequently Asked Questions

What is the IUPAC name of 2H-1,4-benzoxazine-2-thiol?
The IUPAC name of 2H-1,4-benzoxazine-2-thiol (CID 141496450) is 2H-1,4-benzoxazine-2-thiol.
What is the SMILES notation for 2H-1,4-benzoxazine-2-thiol?
The canonical SMILES for 2H-1,4-benzoxazine-2-thiol is SC1C=Nc2ccccc2O1.
What is the InChIKey of 2H-1,4-benzoxazine-2-thiol?
The InChIKey is JLEOEUYANDFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5,8,11H.
What are the key properties of 2H-1,4-benzoxazine-2-thiol?
2H-1,4-benzoxazine-2-thiol has a molecular weight of 165.22 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,4-benzoxazine-2-thiol is sourced from PubChem (CID 141496450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).