(2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide

C27H28O5S — CID 45139734

IUPAC(2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C[C@H](OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H28O5S/c28-33(29)17-16-25(31-19-23-12-6-2-7-13-23)27(33)26(32-20-24-14-8-3-9-15-24)21-30-18-22-10-4-1-5-11-22/h1-17,25-27H,18-21H2/t25-,26?,27+/m0/s1
InChIKeyUIBGTHMGKQKXHS-DRXLFZDCSA-N
MW464.58 g/mol
LogP4.68
Rot. Bonds11

About (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide

(2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 45139734) has the molecular formula C27H28O5S and a molecular weight of 464.58 g/mol. Its IUPAC name is (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide
PubChem CID45139734
Molecular FormulaC27H28O5S
Molecular Weight464.58 g/mol
Exact Mass464.17
IUPAC Name(2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C[C@H](OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H28O5S/c28-33(29)17-16-25(31-19-23-12-6-2-7-13-23)27(33)26(32-20-24-14-8-3-9-15-24)21-30-18-22-10-4-1-5-11-22/h1-17,25-27H,18-21H2/t25-,26?,27+/m0/s1
InChIKeyUIBGTHMGKQKXHS-DRXLFZDCSA-N
XLogP4.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide (CID 45139734) is (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=C[C@H](OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is UIBGTHMGKQKXHS-DRXLFZDCSA-N. The full InChI is InChI=1S/C27H28O5S/c28-33(29)17-16-25(31-19-23-12-6-2-7-13-23)27(33)26(32-20-24-14-8-3-9-15-24)21-30-18-22-10-4-1-5-11-22/h1-17,25-27H,18-21H2/t25-,26?,27+/m0/s1.
What are the key properties of (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide?
(2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 464.58 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[1,2-bis(phenylmethoxy)ethyl]-3-phenylmethoxy-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 45139734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).