(3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one

C23H19ClO2S — CID 18391474

IUPAC(3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESO=C1O[C@H](c2ccc(-c3ccc(Cl)cc3)cc2)C[C@@H]1CSc1ccccc1
InChIInChI=1S/C23H19ClO2S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22-14-19(23(25)26-22)15-27-21-4-2-1-3-5-21/h1-13,19,22H,14-15H2/t19-,22+/m1/s1
InChIKeyVPUSLJZBIOQNDB-KNQAVFIVSA-N
MW394.92 g/mol
LogP6.40
Rot. Bonds5

About (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one

(3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one (PubChem CID 18391474) has the molecular formula C23H19ClO2S and a molecular weight of 394.92 g/mol. Its IUPAC name is (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one
PubChem CID18391474
Molecular FormulaC23H19ClO2S
Molecular Weight394.92 g/mol
Exact Mass394.08
IUPAC Name(3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESO=C1O[C@H](c2ccc(-c3ccc(Cl)cc3)cc2)C[C@@H]1CSc1ccccc1
InChIInChI=1S/C23H19ClO2S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22-14-19(23(25)26-22)15-27-21-4-2-1-3-5-21/h1-13,19,22H,14-15H2/t19-,22+/m1/s1
InChIKeyVPUSLJZBIOQNDB-KNQAVFIVSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.92
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The IUPAC name of (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one (CID 18391474) is (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one is O=C1O[C@H](c2ccc(-c3ccc(Cl)cc3)cc2)C[C@@H]1CSc1ccccc1.
What is the InChIKey of (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The InChIKey is VPUSLJZBIOQNDB-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H19ClO2S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22-14-19(23(25)26-22)15-27-21-4-2-1-3-5-21/h1-13,19,22H,14-15H2/t19-,22+/m1/s1.
What are the key properties of (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one?
(3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one has a molecular weight of 394.92 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[4-(4-chlorophenyl)phenyl]-3-(phenylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 18391474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).