(2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one

C19H20O3S — CID 101220917

IUPAC(2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one
SMILESO=C1C[C@H](SCc2ccccc2)CO[C@H]1OCc1ccccc1
InChIInChI=1S/C19H20O3S/c20-18-11-17(23-14-16-9-5-2-6-10-16)13-22-19(18)21-12-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2/t17-,19+/m0/s1
InChIKeyNKWLILVPWXEDKP-PKOBYXMFSA-N
MW328.43 g/mol
LogP3.82
Rot. Bonds6

About (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one

(2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one (PubChem CID 101220917) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one.

Molecular Properties

Compound Name(2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one
PubChem CID101220917
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name(2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one
SMILESO=C1C[C@H](SCc2ccccc2)CO[C@H]1OCc1ccccc1
InChIInChI=1S/C19H20O3S/c20-18-11-17(23-14-16-9-5-2-6-10-16)13-22-19(18)21-12-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2/t17-,19+/m0/s1
InChIKeyNKWLILVPWXEDKP-PKOBYXMFSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one?
The IUPAC name of (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one (CID 101220917) is (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one.
What is the SMILES notation for (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one?
The canonical SMILES for (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one is O=C1C[C@H](SCc2ccccc2)CO[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one?
The InChIKey is NKWLILVPWXEDKP-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H20O3S/c20-18-11-17(23-14-16-9-5-2-6-10-16)13-22-19(18)21-12-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2/t17-,19+/m0/s1.
What are the key properties of (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one?
(2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one has a molecular weight of 328.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-benzylsulfanyl-2-phenylmethoxyoxan-3-one is sourced from PubChem (CID 101220917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).