(1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate

C22H18O3S — CID 15415844

IUPAC(1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate
SMILESCC(=O)Oc1c2c(c(Sc3ccccc3)c3ccccc13)CCCC2=O
InChIInChI=1S/C22H18O3S/c1-14(23)25-21-16-10-5-6-11-17(16)22(26-15-8-3-2-4-9-15)18-12-7-13-19(24)20(18)21/h2-6,8-11H,7,12-13H2,1H3
InChIKeyLHQQIXRGQNMYIC-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.44
Rot. Bonds3

About (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate

(1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate (PubChem CID 15415844) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate.

Molecular Properties

Compound Name(1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate
PubChem CID15415844
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name(1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate
SMILESCC(=O)Oc1c2c(c(Sc3ccccc3)c3ccccc13)CCCC2=O
InChIInChI=1S/C22H18O3S/c1-14(23)25-21-16-10-5-6-11-17(16)22(26-15-8-3-2-4-9-15)18-12-7-13-19(24)20(18)21/h2-6,8-11H,7,12-13H2,1H3
InChIKeyLHQQIXRGQNMYIC-UHFFFAOYSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 152625052
[4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate
CID 70119260
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate
CID 175038836
(12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate
CID 118083699
9-acetyl-3,4-dihydro-2H-carbazol-1-one
CID 853608
(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
CID 15503046
9-(2-methylphenyl)-10-phenylsulfanylphenanthrene
CID 71560393
(2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate
CID 157134188
2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid
CID 86021263

Frequently Asked Questions

What is the IUPAC name of (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate?
The IUPAC name of (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate (CID 15415844) is (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate.
What is the SMILES notation for (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate?
The canonical SMILES for (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate is CC(=O)Oc1c2c(c(Sc3ccccc3)c3ccccc13)CCCC2=O.
What is the InChIKey of (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate?
The InChIKey is LHQQIXRGQNMYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3S/c1-14(23)25-21-16-10-5-6-11-17(16)22(26-15-8-3-2-4-9-15)18-12-7-13-19(24)20(18)21/h2-6,8-11H,7,12-13H2,1H3.
What are the key properties of (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate?
(1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate has a molecular weight of 362.45 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate is sourced from PubChem (CID 15415844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).