1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide

C10H10O2S — CID 71387872

IUPAC1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide
SMILESO=S1(=O)C2Cc3ccccc3CC21
InChIInChI=1S/C10H10O2S/c11-13(12)9-5-7-3-1-2-4-8(7)6-10(9)13/h1-4,9-10H,5-6H2
InChIKeyAWKYOLIDWCLDMY-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.95
Rot. Bonds

About 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide

1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide (PubChem CID 71387872) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide.

Molecular Properties

Compound Name1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide
PubChem CID71387872
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide
SMILESO=S1(=O)C2Cc3ccccc3CC21
InChIInChI=1S/C10H10O2S/c11-13(12)9-5-7-3-1-2-4-8(7)6-10(9)13/h1-4,9-10H,5-6H2
InChIKeyAWKYOLIDWCLDMY-UHFFFAOYSA-N
XLogP0.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide 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 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide?
The IUPAC name of 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide (CID 71387872) is 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide.
What is the SMILES notation for 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide?
The canonical SMILES for 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide is O=S1(=O)C2Cc3ccccc3CC21.
What is the InChIKey of 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide?
The InChIKey is AWKYOLIDWCLDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c11-13(12)9-5-7-3-1-2-4-8(7)6-10(9)13/h1-4,9-10H,5-6H2.
What are the key properties of 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide?
1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide has a molecular weight of 194.25 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,2,7,7a-tetrahydronaphtho[2,3-b]thiirene 1,1-dioxide is sourced from PubChem (CID 71387872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).