ethyl 3-anthracen-2-ylsulfanylpropanoate

C19H18O2S — CID 11659590

IUPACethyl 3-anthracen-2-ylsulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C19H18O2S/c1-2-21-19(20)9-10-22-18-8-7-16-11-14-5-3-4-6-15(14)12-17(16)13-18/h3-8,11-13H,2,9-10H2,1H3
InChIKeyYZDXRNQMDOPKIF-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.04
Rot. Bonds5

About ethyl 3-anthracen-2-ylsulfanylpropanoate

ethyl 3-anthracen-2-ylsulfanylpropanoate (PubChem CID 11659590) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 3-anthracen-2-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-anthracen-2-ylsulfanylpropanoate
PubChem CID11659590
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Nameethyl 3-anthracen-2-ylsulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C19H18O2S/c1-2-21-19(20)9-10-22-18-8-7-16-11-14-5-3-4-6-15(14)12-17(16)13-18/h3-8,11-13H,2,9-10H2,1H3
InChIKeyYZDXRNQMDOPKIF-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
CID 82365816
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate
CID 167307461
ethyl 1-[(Z)-4-naphthalen-2-ylsulfanyl-1-phenylbut-1-en-2-yl]naphthalene-2-carboxylate
CID 171989935
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
ethyl 3-naphthalen-2-ylsulfinylpropanoate
CID 61302771
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
CID 45355295
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
CID 80546290

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anthracen-2-ylsulfanylpropanoate?
The IUPAC name of ethyl 3-anthracen-2-ylsulfanylpropanoate (CID 11659590) is ethyl 3-anthracen-2-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-anthracen-2-ylsulfanylpropanoate?
The canonical SMILES for ethyl 3-anthracen-2-ylsulfanylpropanoate is CCOC(=O)CCSc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of ethyl 3-anthracen-2-ylsulfanylpropanoate?
The InChIKey is YZDXRNQMDOPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-2-21-19(20)9-10-22-18-8-7-16-11-14-5-3-4-6-15(14)12-17(16)13-18/h3-8,11-13H,2,9-10H2,1H3.
What are the key properties of ethyl 3-anthracen-2-ylsulfanylpropanoate?
ethyl 3-anthracen-2-ylsulfanylpropanoate has a molecular weight of 310.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anthracen-2-ylsulfanylpropanoate is sourced from PubChem (CID 11659590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).