S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate

C25H14O3S — CID 177065176

IUPACS-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate
SMILESO=C(Sc1ccc2ccccc2c1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H14O3S/c26-23-19-7-3-4-8-20(19)24(27)22-14-17(10-12-21(22)23)25(28)29-18-11-9-15-5-1-2-6-16(15)13-18/h1-14H
InChIKeyJMUHLVBRADONQH-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.55
Rot. Bonds2

About S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate

S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate (PubChem CID 177065176) has the molecular formula C25H14O3S and a molecular weight of 394.45 g/mol. Its IUPAC name is S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate.

Molecular Properties

Compound NameS-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate
PubChem CID177065176
Molecular FormulaC25H14O3S
Molecular Weight394.45 g/mol
Exact Mass394.07
IUPAC NameS-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate
SMILESO=C(Sc1ccc2ccccc2c1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H14O3S/c26-23-19-7-3-4-8-20(19)24(27)22-14-17(10-12-21(22)23)25(28)29-18-11-9-15-5-1-2-6-16(15)13-18/h1-14H
InChIKeyJMUHLVBRADONQH-UHFFFAOYSA-N
XLogP5.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
2-naphthalen-2-ylsulfanyl-2-oxoacetic acid
CID 174985689
2,7-dinaphthalen-2-ylfluoren-9-one
CID 59245491
N-naphthalen-1-yl-9,10-dioxoanthracene-2-carboxamide
CID 102214638
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
dinaphthalen-2-ylmethanone
CID 10945915
heptacene-7,16-dione
CID 44720481
ethane;pentacene-6,13-dione
CID 91293848
2-[(9,10-dioxoanthracene-2-carbonyl)amino]acetic acid
CID 10380616

Frequently Asked Questions

What is the IUPAC name of S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate?
The IUPAC name of S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate (CID 177065176) is S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate.
What is the SMILES notation for S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate?
The canonical SMILES for S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate is O=C(Sc1ccc2ccccc2c1)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate?
The InChIKey is JMUHLVBRADONQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14O3S/c26-23-19-7-3-4-8-20(19)24(27)22-14-17(10-12-21(22)23)25(28)29-18-11-9-15-5-1-2-6-16(15)13-18/h1-14H.
What are the key properties of S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate?
S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate has a molecular weight of 394.45 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate is sourced from PubChem (CID 177065176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).