1-propan-2-ylsulfanylanthracene-9,10-dione

C17H14O2S — CID 70427473

IUPAC1-propan-2-ylsulfanylanthracene-9,10-dione
SMILESCC(C)Sc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O2S/c1-10(2)20-14-9-5-8-13-15(14)17(19)12-7-4-3-6-11(12)16(13)18/h3-10H,1-2H3
InChIKeyQIFZMOQRGAHEJY-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.96
Rot. Bonds2

About 1-propan-2-ylsulfanylanthracene-9,10-dione

1-propan-2-ylsulfanylanthracene-9,10-dione (PubChem CID 70427473) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-propan-2-ylsulfanylanthracene-9,10-dione
PubChem CID70427473
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name1-propan-2-ylsulfanylanthracene-9,10-dione
SMILESCC(C)Sc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O2S/c1-10(2)20-14-9-5-8-13-15(14)17(19)12-7-4-3-6-11(12)16(13)18/h3-10H,1-2H3
InChIKeyQIFZMOQRGAHEJY-UHFFFAOYSA-N
XLogP3.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.96
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
9,10-Anthracenedione, 1-(phenylthio)-
CID 25905
Mls000756557
CID 312601
4-Isopropylthioxanthone
CID 158403
2-(7-Oxo-7H-benz(DE)anthracen-3-ylthio)acetic acid
CID 50603
2-(p-Tolylthio)naphthalene-1,4-dione
CID 15032092
Anthraquinone, 1-mercapto-
CID 22806
Dibenzo[b,e]thiepin-11(6H)-one
CID 73741
6-Methyl-2-phenyl-2,3-dihydrothiochromen-4-one
CID 244695
Naphtho[2,9-dione, 3-acetyl-
CID 392894
Naphtho[1,2-b]thiophene-4,5-dione
CID 9942558
2-Thiophen-3-yl-phenanthrene-9,10-dione
CID 10755924

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-propan-2-ylsulfanylanthracene-9,10-dione (CID 70427473) is 1-propan-2-ylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-propan-2-ylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-propan-2-ylsulfanylanthracene-9,10-dione is CC(C)Sc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-propan-2-ylsulfanylanthracene-9,10-dione?
The InChIKey is QIFZMOQRGAHEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-10(2)20-14-9-5-8-13-15(14)17(19)12-7-4-3-6-11(12)16(13)18/h3-10H,1-2H3.
What are the key properties of 1-propan-2-ylsulfanylanthracene-9,10-dione?
1-propan-2-ylsulfanylanthracene-9,10-dione has a molecular weight of 282.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 70427473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).