S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate

C21H22O2S — CID 102335415

IUPACS-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate
SMILESCSC(=O)[C@H](OC(C)(C)C)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H22O2S/c1-21(2,3)23-19(20(22)24-4)18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18/h5-13,19H,1-4H3/t19-/m1/s1
InChIKeySIBBJCNNZJIAFE-LJQANCHMSA-N
MW338.47 g/mol
LogP5.74
Rot. Bonds3

About S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate

S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate (PubChem CID 102335415) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate.

Molecular Properties

Compound NameS-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate
PubChem CID102335415
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC NameS-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate
SMILESCSC(=O)[C@H](OC(C)(C)C)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H22O2S/c1-21(2,3)23-19(20(22)24-4)18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18/h5-13,19H,1-4H3/t19-/m1/s1
InChIKeySIBBJCNNZJIAFE-LJQANCHMSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate
CID 102335411
ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101045686
(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158219891
methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate
CID 11319978
propan-2-yl anthracene-9-carboxylate
CID 12646743
9-(2,2,5,5-tetramethylhexan-3-yl)anthracene
CID 143687855
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid
CID 56601913
[(2S)-2-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxypropyl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 102172592
diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
CID 11274007
methyl 2-(3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70912009

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate?
The IUPAC name of S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate (CID 102335415) is S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate.
What is the SMILES notation for S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate?
The canonical SMILES for S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate is CSC(=O)[C@H](OC(C)(C)C)c1c2ccccc2cc2ccccc12.
What is the InChIKey of S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate?
The InChIKey is SIBBJCNNZJIAFE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22O2S/c1-21(2,3)23-19(20(22)24-4)18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18/h5-13,19H,1-4H3/t19-/m1/s1.
What are the key properties of S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate?
S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate has a molecular weight of 338.47 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate is sourced from PubChem (CID 102335415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).