1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide

C14H12O2S3 — CID 144740044

IUPAC1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide
SMILESO=S1COc2ccccc21.c1ccc2c(c1)SCS2
InChIInChI=1S/C7H6O2S.C7H6S2/c8-10-5-9-6-3-1-2-4-7(6)10;1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2;1-4H,5H2
InChIKeySFYVAHUTNGLCRF-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.99
Rot. Bonds

About 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide

1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide (PubChem CID 144740044) has the molecular formula C14H12O2S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide.

Molecular Properties

Compound Name1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide
PubChem CID144740044
Molecular FormulaC14H12O2S3
Molecular Weight308.45 g/mol
Exact Mass308.00
IUPAC Name1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide
SMILESO=S1COc2ccccc21.c1ccc2c(c1)SCS2
InChIInChI=1S/C7H6O2S.C7H6S2/c8-10-5-9-6-3-1-2-4-7(6)10;1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2;1-4H,5H2
InChIKeySFYVAHUTNGLCRF-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide 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 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide?
The IUPAC name of 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide (CID 144740044) is 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide.
What is the SMILES notation for 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide?
The canonical SMILES for 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide is O=S1COc2ccccc21.c1ccc2c(c1)SCS2.
What is the InChIKey of 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide?
The InChIKey is SFYVAHUTNGLCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S.C7H6S2/c8-10-5-9-6-3-1-2-4-7(6)10;1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2;1-4H,5H2.
What are the key properties of 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide?
1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide has a molecular weight of 308.45 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide is sourced from PubChem (CID 144740044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).