S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate

C21H22O2S — CID 102335411

IUPACS-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate
SMILESCC[C@H](C)SC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H22O2S/c1-4-14(2)24-21(22)20(23-3)19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-14,20H,4H2,1-3H3/t14-,20+/m0/s1
InChIKeyHRZKWXBLJXKDJZ-VBKZILBWSA-N
MW338.47 g/mol
LogP5.74
Rot. Bonds5

About S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate

S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate (PubChem CID 102335411) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate.

Molecular Properties

Compound NameS-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate
PubChem CID102335411
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC NameS-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate
SMILESCC[C@H](C)SC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H22O2S/c1-4-14(2)24-21(22)20(23-3)19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-14,20H,4H2,1-3H3/t14-,20+/m0/s1
InChIKeyHRZKWXBLJXKDJZ-VBKZILBWSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Launch Full Analysis

Related Compounds

ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
CID 11274007
[(2S)-2-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxypropyl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 102172592
[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate
CID 11763550
[(2R,3S)-3-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 11456370
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606
S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate
CID 102335415
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
CID 171245373
methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate
CID 11319978
2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
CID 101061273
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate?
The IUPAC name of S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate (CID 102335411) is S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate.
What is the SMILES notation for S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate?
The canonical SMILES for S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate is CC[C@H](C)SC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12.
What is the InChIKey of S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate?
The InChIKey is HRZKWXBLJXKDJZ-VBKZILBWSA-N. The full InChI is InChI=1S/C21H22O2S/c1-4-14(2)24-21(22)20(23-3)19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-14,20H,4H2,1-3H3/t14-,20+/m0/s1.
What are the key properties of S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate?
S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate has a molecular weight of 338.47 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-butan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyethanethioate is sourced from PubChem (CID 102335411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).