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

C19H17BrO2S — CID 122395201

IUPACS-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate
SMILESCSC(=O)C1=C[C@H](c2ccccc2)C[C@@H](c2ccc(Br)cc2)O1
InChIInChI=1S/C19H17BrO2S/c1-23-19(21)18-12-15(13-5-3-2-4-6-13)11-17(22-18)14-7-9-16(20)10-8-14/h2-10,12,15,17H,11H2,1H3/t15-,17+/m1/s1
InChIKeyVAMUUTHULYNURB-WBVHZDCISA-N
MW389.31 g/mol
LogP5.47
Rot. Bonds3

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

S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate (PubChem CID 122395201) has the molecular formula C19H17BrO2S and a molecular weight of 389.31 g/mol. Its IUPAC name is S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate.

Molecular Properties

Compound NameS-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate
PubChem CID122395201
Molecular FormulaC19H17BrO2S
Molecular Weight389.31 g/mol
Exact Mass388.01
IUPAC NameS-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate
SMILESCSC(=O)C1=C[C@H](c2ccccc2)C[C@@H](c2ccc(Br)cc2)O1
InChIInChI=1S/C19H17BrO2S/c1-23-19(21)18-12-15(13-5-3-2-4-6-13)11-17(22-18)14-7-9-16(20)10-8-14/h2-10,12,15,17H,11H2,1H3/t15-,17+/m1/s1
InChIKeyVAMUUTHULYNURB-WBVHZDCISA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-methyl (2R,4S)-2-(4-tert-butylphenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate
CID 122395196
methyl (2R,4S)-4-(4-methylphenyl)-2-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102435709
methyl (2S,4S)-2-naphthalen-2-yl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 10759883
(2S,4R,6R)-2-(4-bromophenyl)-6-phenyloxan-4-ol
CID 101086395
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
CID 125494033
N-[(3R,5R)-5-(4-bromophenyl)-2-oxooxolan-3-yl]benzamide
CID 102525271
(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986438
3-amino-5-(4-bromophenyl)oxolan-2-one
CID 82159789
4-phenyloxetane-2-carboxylic acid
CID 20744932
tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 135053894
(3S)-3-hydroxy-5-phenyloxolan-2-one
CID 46197935
(3R,5R)-3-hydroxy-5-phenyloxolan-2-one
CID 11665488

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate?
The IUPAC name of S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate (CID 122395201) is S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate.
What is the SMILES notation for S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate?
The canonical SMILES for S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate is CSC(=O)C1=C[C@H](c2ccccc2)C[C@@H](c2ccc(Br)cc2)O1.
What is the InChIKey of S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate?
The InChIKey is VAMUUTHULYNURB-WBVHZDCISA-N. The full InChI is InChI=1S/C19H17BrO2S/c1-23-19(21)18-12-15(13-5-3-2-4-6-13)11-17(22-18)14-7-9-16(20)10-8-14/h2-10,12,15,17H,11H2,1H3/t15-,17+/m1/s1.
What are the key properties of S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate?
S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate has a molecular weight of 389.31 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S,4R)-2-(4-bromophenyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carbothioate is sourced from PubChem (CID 122395201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).