S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate

C19H22OS — CID 102600745

IUPACS-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C19H22OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)19(20)21-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3/t15-/m1/s1
InChIKeyDDXYSIAJIXUGDF-OAHLLOKOSA-N
MW298.45 g/mol
LogP5.31
Rot. Bonds5

About S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate

S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate (PubChem CID 102600745) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate.

Molecular Properties

Compound NameS-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
PubChem CID102600745
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC NameS-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C19H22OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)19(20)21-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3/t15-/m1/s1
InChIKeyDDXYSIAJIXUGDF-OAHLLOKOSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 11276414
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
S-(4-fluorophenyl) 2-phenylpropanethioate
CID 168875639
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
CID 169425922
CID 169425922
(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione
CID 69060435
2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-phenylethyl)propanamide
CID 1228331
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The IUPAC name of S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate (CID 102600745) is S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate.
What is the SMILES notation for S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The canonical SMILES for S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate is CC(C)Cc1ccc([C@@H](C)C(=O)Sc2ccccc2)cc1.
What is the InChIKey of S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The InChIKey is DDXYSIAJIXUGDF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)19(20)21-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3/t15-/m1/s1.
What are the key properties of S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate?
S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate has a molecular weight of 298.45 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate is sourced from PubChem (CID 102600745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).