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

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Related Compounds

1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide
CID 171533694
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 157350991
(1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide
CID 11891924
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
CID 158275157
2,5,18,21-tetraoxa-8,15-dithiatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 132837663
(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
CID 26385164
(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 11788638
4H-3,1-benzoxathiin-2-one
CID 15194351
1,4-benzoxathiin-2-one
CID 11744995
3,3-difluoro-2H-chromen-4-one
CID 156711266
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
CID 90894780
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900

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).