1-phenylsulfanylanthracene-9,10-dione

C20H12O2S — CID 25905

IUPAC1-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Sc3ccccc3)cccc21
InChIInChI=1S/C20H12O2S/c21-19-14-9-4-5-10-15(14)20(22)18-16(19)11-6-12-17(18)23-13-7-2-1-3-8-13/h1-12H
InChIKeyFPRGJFFNVANESG-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.61
Rot. Bonds2

About 1-phenylsulfanylanthracene-9,10-dione

1-phenylsulfanylanthracene-9,10-dione (PubChem CID 25905) has the molecular formula C20H12O2S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-phenylsulfanylanthracene-9,10-dione
PubChem CID25905
Molecular FormulaC20H12O2S
Molecular Weight316.38 g/mol
Exact Mass316.06
IUPAC Name1-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Sc3ccccc3)cccc21
InChIInChI=1S/C20H12O2S/c21-19-14-9-4-5-10-15(14)20(22)18-16(19)11-6-12-17(18)23-13-7-2-1-3-8-13/h1-12H
InChIKeyFPRGJFFNVANESG-UHFFFAOYSA-N
XLogP4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.61
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

9,10-Anthracenedione, 1,8-bis(phenylthio)-
CID 83650
Mls000756557
CID 312601
Seriniquinone
CID 15154132
Anthraquinone, 1-mercapto-
CID 22806
2-(7-Oxo-7H-benz(DE)anthracen-3-ylthio)acetic acid
CID 50603
2-(p-Tolylthio)naphthalene-1,4-dione
CID 15032092
2-(7-Oxobenzo[a]phenalen-3-yl)sulfinylacetic acid
CID 226105
14H-anthra[2,1,9-mna]thioxanthen-14-one
CID 85358
2,3-Bis(phenylsulfanyl)naphthalene-1,4-dione
CID 15890879
1,4-Naphthalenedione, 2-(phenylthio)-
CID 622329
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(2-naphthalenylmethylene)-, (Z)-
CID 6364805
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((1,1'-biphenyl)-4-ylmethylene)-, (Z)-
CID 6449200

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-phenylsulfanylanthracene-9,10-dione (CID 25905) is 1-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-phenylsulfanylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Sc3ccccc3)cccc21.
What is the InChIKey of 1-phenylsulfanylanthracene-9,10-dione?
The InChIKey is FPRGJFFNVANESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O2S/c21-19-14-9-4-5-10-15(14)20(22)18-16(19)11-6-12-17(18)23-13-7-2-1-3-8-13/h1-12H.
What are the key properties of 1-phenylsulfanylanthracene-9,10-dione?
1-phenylsulfanylanthracene-9,10-dione has a molecular weight of 316.38 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 25905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).