(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide

C21H19NO2S — CID 102525311

IUPAC(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide
SMILESO=S1(=O)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H19NO2S/c23-25(24)21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)22(25)16-17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-,21+/m1/s1
InChIKeyKXHXLXKAOWJDGC-RTWAWAEBSA-N
MW349.46 g/mol
LogP4.31
Rot. Bonds4

About (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide

(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide (PubChem CID 102525311) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide
PubChem CID102525311
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide
SMILESO=S1(=O)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H19NO2S/c23-25(24)21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)22(25)16-17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-,21+/m1/s1
InChIKeyKXHXLXKAOWJDGC-RTWAWAEBSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide?
The IUPAC name of (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide (CID 102525311) is (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide.
What is the SMILES notation for (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide?
The canonical SMILES for (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide is O=S1(=O)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide?
The InChIKey is KXHXLXKAOWJDGC-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H19NO2S/c23-25(24)21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)22(25)16-17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide?
(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide has a molecular weight of 349.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide is sourced from PubChem (CID 102525311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).