(2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate

C24H18O3S2 — CID 91454907

IUPAC(2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate
SMILESO=C(CSc1ccc2ccccc2c1)OC(=O)C(S)c1ccc2ccccc2c1
InChIInChI=1S/C24H18O3S2/c25-22(15-29-21-12-11-17-6-2-4-8-19(17)14-21)27-24(26)23(28)20-10-9-16-5-1-3-7-18(16)13-20/h1-14,23,28H,15H2
InChIKeyIFVQCDSYPTUMKO-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.83
Rot. Bonds5

About (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate

(2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate (PubChem CID 91454907) has the molecular formula C24H18O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate.

Molecular Properties

Compound Name(2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate
PubChem CID91454907
Molecular FormulaC24H18O3S2
Molecular Weight418.54 g/mol
Exact Mass418.07
IUPAC Name(2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate
SMILESO=C(CSc1ccc2ccccc2c1)OC(=O)C(S)c1ccc2ccccc2c1
InChIInChI=1S/C24H18O3S2/c25-22(15-29-21-12-11-17-6-2-4-8-19(17)14-21)27-24(26)23(28)20-10-9-16-5-1-3-7-18(16)13-20/h1-14,23,28H,15H2
InChIKeyIFVQCDSYPTUMKO-UHFFFAOYSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
(2,6-dichlorophenyl)methyl 2-naphthalen-2-ylsulfanylacetate
CID 7795777
phenacyl 2-naphthalen-2-ylsulfanylacetate
CID 2380984
9H-fluoren-9-yl 2-naphthalen-2-ylsulfanylacetate
CID 7795740
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7700584
[2-(methylcarbamoylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 3398800
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate
CID 4569482
amino(naphthalen-2-yl)methanethiol
CID 116939563
[2-(2-methoxyphenyl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642063
[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 9205201
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 2541898
1-naphthalen-2-ylsulfanylpentan-2-one
CID 62042537

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate?
The IUPAC name of (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate (CID 91454907) is (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate.
What is the SMILES notation for (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate?
The canonical SMILES for (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate is O=C(CSc1ccc2ccccc2c1)OC(=O)C(S)c1ccc2ccccc2c1.
What is the InChIKey of (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate?
The InChIKey is IFVQCDSYPTUMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3S2/c25-22(15-29-21-12-11-17-6-2-4-8-19(17)14-21)27-24(26)23(28)20-10-9-16-5-1-3-7-18(16)13-20/h1-14,23,28H,15H2.
What are the key properties of (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate?
(2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate has a molecular weight of 418.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-ylsulfanylacetyl) 2-naphthalen-2-yl-2-sulfanylacetate is sourced from PubChem (CID 91454907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).