methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate

C19H18O3S — CID 88949601

IUPACmethoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate
SMILESCOCOC(=O)CSCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C19H18O3S/c1-21-13-22-19(20)12-23-11-17-8-4-7-16-9-14-5-2-3-6-15(14)10-18(16)17/h2-10H,11-13H2,1H3
InChIKeyFRAGHDIQKTXXBY-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.37
Rot. Bonds6

About methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate

methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate (PubChem CID 88949601) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Namemethoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate
PubChem CID88949601
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Namemethoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate
SMILESCOCOC(=O)CSCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C19H18O3S/c1-21-13-22-19(20)12-23-11-17-8-4-7-16-9-14-5-2-3-6-15(14)10-18(16)17/h2-10H,11-13H2,1H3
InChIKeyFRAGHDIQKTXXBY-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate?
The IUPAC name of methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate (CID 88949601) is methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate.
What is the SMILES notation for methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate?
The canonical SMILES for methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate is COCOC(=O)CSCc1cccc2cc3ccccc3cc12.
What is the InChIKey of methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate?
The InChIKey is FRAGHDIQKTXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-21-13-22-19(20)12-23-11-17-8-4-7-16-9-14-5-2-3-6-15(14)10-18(16)17/h2-10H,11-13H2,1H3.
What are the key properties of methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate?
methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate has a molecular weight of 326.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate is sourced from PubChem (CID 88949601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).