3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione

C13H10O2S — CID 56615317

IUPAC3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione
SMILESO=C1C2=C(CSCC2)C(=O)c2ccccc21
InChIInChI=1S/C13H10O2S/c14-12-8-3-1-2-4-9(8)13(15)11-7-16-6-5-10(11)12/h1-4H,5-7H2
InChIKeyIYZGOQMSNNAQPQ-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.50
Rot. Bonds

About 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione

3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione (PubChem CID 56615317) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione.

Molecular Properties

Compound Name3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione
PubChem CID56615317
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione
SMILESO=C1C2=C(CSCC2)C(=O)c2ccccc21
InChIInChI=1S/C13H10O2S/c14-12-8-3-1-2-4-9(8)13(15)11-7-16-6-5-10(11)12/h1-4H,5-7H2
InChIKeyIYZGOQMSNNAQPQ-UHFFFAOYSA-N
XLogP2.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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CID 174898123
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CID 178049561
8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one
CID 154103054
anthracene;1,2,3,4-tetrahydroanthracene-9,10-dione
CID 174264154
16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione
CID 101212450
CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199
phenanthrene-9,10-dione
CID 6763
2-methyl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 910121
2-(1,3-dithiolan-2-ylidene)indene-1,3-dione
CID 821563

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione?
The IUPAC name of 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione (CID 56615317) is 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione.
What is the SMILES notation for 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione?
The canonical SMILES for 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione is O=C1C2=C(CSCC2)C(=O)c2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione?
The InChIKey is IYZGOQMSNNAQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-12-8-3-1-2-4-9(8)13(15)11-7-16-6-5-10(11)12/h1-4H,5-7H2.
What are the key properties of 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione?
3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione has a molecular weight of 230.29 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-benzo[g]isothiochromene-5,10-dione is sourced from PubChem (CID 56615317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).