7-prop-2-ynoxychromene-2-thione

C12H8O2S — CID 57387395

IUPAC7-prop-2-ynoxychromene-2-thione
SMILESC#CCOc1ccc2ccc(=S)oc2c1
InChIInChI=1S/C12H8O2S/c1-2-7-13-10-5-3-9-4-6-12(15)14-11(9)8-10/h1,3-6,8H,7H2
InChIKeyQDQGOKLMXLFHFV-UHFFFAOYSA-N
MW216.26 g/mol
LogP3.17
Rot. Bonds2

About 7-prop-2-ynoxychromene-2-thione

7-prop-2-ynoxychromene-2-thione (PubChem CID 57387395) has the molecular formula C12H8O2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 7-prop-2-ynoxychromene-2-thione.

Molecular Properties

Compound Name7-prop-2-ynoxychromene-2-thione
PubChem CID57387395
Molecular FormulaC12H8O2S
Molecular Weight216.26 g/mol
Exact Mass216.02
IUPAC Name7-prop-2-ynoxychromene-2-thione
SMILESC#CCOc1ccc2ccc(=S)oc2c1
InChIInChI=1S/C12H8O2S/c1-2-7-13-10-5-3-9-4-6-12(15)14-11(9)8-10/h1,3-6,8H,7H2
InChIKeyQDQGOKLMXLFHFV-UHFFFAOYSA-N
XLogP3.17
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-prop-2-ynoxychromene-2-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-prop-2-ynoxychromene-2-thione?
The IUPAC name of 7-prop-2-ynoxychromene-2-thione (CID 57387395) is 7-prop-2-ynoxychromene-2-thione.
What is the SMILES notation for 7-prop-2-ynoxychromene-2-thione?
The canonical SMILES for 7-prop-2-ynoxychromene-2-thione is C#CCOc1ccc2ccc(=S)oc2c1.
What is the InChIKey of 7-prop-2-ynoxychromene-2-thione?
The InChIKey is QDQGOKLMXLFHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S/c1-2-7-13-10-5-3-9-4-6-12(15)14-11(9)8-10/h1,3-6,8H,7H2.
What are the key properties of 7-prop-2-ynoxychromene-2-thione?
7-prop-2-ynoxychromene-2-thione has a molecular weight of 216.26 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-ynoxychromene-2-thione is sourced from PubChem (CID 57387395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).