S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate

C23H26O2S — CID 122395196

IUPACS-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate
SMILESCSC(=O)C1=C[C@@H](c2ccccc2)C[C@H](c2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C23H26O2S/c1-23(2,3)19-12-10-17(11-13-19)20-14-18(16-8-6-5-7-9-16)15-21(25-20)22(24)26-4/h5-13,15,18,20H,14H2,1-4H3/t18-,20+/m0/s1
InChIKeyLYZBJENCUHKUNA-AZUAARDMSA-N
MW366.53 g/mol
LogP6.00
Rot. Bonds3

About S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate

S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate (PubChem CID 122395196) has the molecular formula C23H26O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate.

Molecular Properties

Compound NameS-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate
PubChem CID122395196
Molecular FormulaC23H26O2S
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC NameS-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate
SMILESCSC(=O)C1=C[C@@H](c2ccccc2)C[C@H](c2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C23H26O2S/c1-23(2,3)19-12-10-17(11-13-19)20-14-18(16-8-6-5-7-9-16)15-21(25-20)22(24)26-4/h5-13,15,18,20H,14H2,1-4H3/t18-,20+/m0/s1
InChIKeyLYZBJENCUHKUNA-AZUAARDMSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate?
The IUPAC name of S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate (CID 122395196) is S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate.
What is the SMILES notation for S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate?
The canonical SMILES for S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate is CSC(=O)C1=C[C@@H](c2ccccc2)C[C@H](c2ccc(C(C)(C)C)cc2)O1.
What is the InChIKey of S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate?
The InChIKey is LYZBJENCUHKUNA-AZUAARDMSA-N. The full InChI is InChI=1S/C23H26O2S/c1-23(2,3)19-12-10-17(11-13-19)20-14-18(16-8-6-5-7-9-16)15-21(25-20)22(24)26-4/h5-13,15,18,20H,14H2,1-4H3/t18-,20+/m0/s1.
What are the key properties of S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate?
S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate has a molecular weight of 366.53 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate is sourced from PubChem (CID 122395196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).