9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione

C19H12O2S2 — CID 134835871

IUPAC9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione
SMILESS=c1sc2ccccc2c2c1C1C(=CO2)COc2ccccc21
InChIInChI=1S/C19H12O2S2/c22-19-17-16-11(9-20-14-7-3-1-5-12(14)16)10-21-18(17)13-6-2-4-8-15(13)23-19/h1-8,10,16H,9H2
InChIKeyDXWAUFMASULNJF-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.43
Rot. Bonds

About 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione

9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione (PubChem CID 134835871) has the molecular formula C19H12O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione.

Molecular Properties

Compound Name9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione
PubChem CID134835871
Molecular FormulaC19H12O2S2
Molecular Weight336.44 g/mol
Exact Mass336.03
IUPAC Name9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione
SMILESS=c1sc2ccccc2c2c1C1C(=CO2)COc2ccccc21
InChIInChI=1S/C19H12O2S2/c22-19-17-16-11(9-20-14-7-3-1-5-12(14)16)10-21-18(17)13-6-2-4-8-15(13)23-19/h1-8,10,16H,9H2
InChIKeyDXWAUFMASULNJF-UHFFFAOYSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione with MolForge

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Related Compounds

9-(benzenesulfonyl)-9H-xanthene
CID 5095268
Spiro[2H-thiete-2,9'-[9H]xanthene], 4-(1,1-dimethylethyl)-3-(methylthio)-
CID 5258018
(4S)-4-ethenylspiro[1,3-oxathiolane-2,9'-xanthene]
CID 11219794
4',5'-dimethyl-3',6'-dihydrospiro[9H-xanthene-9,2'-(2'H)-thiopyran]
CID 12613199
2-Phenyl thiochromane
CID 12936841
Methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate
CID 13207745
2,3-Dihydro-1-benzofuran-3-ylmethyl phenyl sulfide
CID 13664477
9-thiophen-2-yl-9H-xanthene
CID 44477805
Hydrothio-xanthene
CID 89464368
(4aS,10bR)-7,10-difluoro-10b-(4-methylphenyl)sulfanyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 70315199
CID 91252276
CID 91252276
7-(3-fluorophenyl)sulfonyl-4-methyl-3,4-dihydro-2H-chromene
CID 143248179

Frequently Asked Questions

What is the IUPAC name of 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione?
The IUPAC name of 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione (CID 134835871) is 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione.
What is the SMILES notation for 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione?
The canonical SMILES for 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione is S=c1sc2ccccc2c2c1C1C(=CO2)COc2ccccc21.
What is the InChIKey of 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione?
The InChIKey is DXWAUFMASULNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O2S2/c22-19-17-16-11(9-20-14-7-3-1-5-12(14)16)10-21-18(17)13-6-2-4-8-15(13)23-19/h1-8,10,16H,9H2.
What are the key properties of 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione?
9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione has a molecular weight of 336.44 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dioxa-21-thiapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,11,15,17,19-octaene-22-thione is sourced from PubChem (CID 134835871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).