tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate

C21H22O2S — CID 88949513

IUPACtert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H22O2S/c1-21(2,3)23-20(22)14-24-13-18-10-6-9-17-11-15-7-4-5-8-16(15)12-19(17)18/h4-12H,13-14H2,1-3H3
InChIKeyCLVCGAHBLMYXSH-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate

tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate (PubChem CID 88949513) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate
PubChem CID88949513
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Nametert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H22O2S/c1-21(2,3)23-20(22)14-24-13-18-10-6-9-17-11-15-7-4-5-8-16(15)12-19(17)18/h4-12H,13-14H2,1-3H3
InChIKeyCLVCGAHBLMYXSH-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.57
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

methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate
CID 88949601
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl 14-anthracen-1-yloxytetradecanoate
CID 175607187
tert-butyl 17-anthracen-1-yloxyheptadecanoate
CID 175358206
tert-butyl 11-anthracen-1-yloxyundecanoate
CID 175146311
tert-butyl 5-naphthalen-1-yl-4-oxopentanoate
CID 159291703
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
tert-butyl 2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]peroxyphenyl]acetate
CID 88715166
1-ethylanthracene;formic acid
CID 175485335
2-tetracen-1-ylacetamide
CID 139927285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate?
The IUPAC name of tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate (CID 88949513) is tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate is CC(C)(C)OC(=O)CSCc1cccc2cc3ccccc3cc12.
What is the InChIKey of tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate?
The InChIKey is CLVCGAHBLMYXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-21(2,3)23-20(22)14-24-13-18-10-6-9-17-11-15-7-4-5-8-16(15)12-19(17)18/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate?
tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate has a molecular weight of 338.47 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate is sourced from PubChem (CID 88949513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).