(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide

C21H25NO2S — CID 10893631

IUPAC(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide
SMILESCc1ccc([C@@H]2[C@H](c3ccccc3)S(=O)(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C21H25NO2S/c1-16-12-14-17(15-13-16)20-21(18-8-4-2-5-9-18)25(23,24)22(20)19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19-21H,3,6-7,10-11H2,1H3/t20-,21+/m1/s1
InChIKeySSSQVFMMODTUKU-RTWAWAEBSA-N
MW355.50 g/mol
LogP4.76
Rot. Bonds3

About (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide

(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide (PubChem CID 10893631) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide
PubChem CID10893631
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide
SMILESCc1ccc([C@@H]2[C@H](c3ccccc3)S(=O)(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C21H25NO2S/c1-16-12-14-17(15-13-16)20-21(18-8-4-2-5-9-18)25(23,24)22(20)19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19-21H,3,6-7,10-11H2,1H3/t20-,21+/m1/s1
InChIKeySSSQVFMMODTUKU-RTWAWAEBSA-N
XLogP4.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide?
The IUPAC name of (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide (CID 10893631) is (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide.
What is the SMILES notation for (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide?
The canonical SMILES for (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide is Cc1ccc([C@@H]2[C@H](c3ccccc3)S(=O)(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide?
The InChIKey is SSSQVFMMODTUKU-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-16-12-14-17(15-13-16)20-21(18-8-4-2-5-9-18)25(23,24)22(20)19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19-21H,3,6-7,10-11H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide?
(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide has a molecular weight of 355.50 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide is sourced from PubChem (CID 10893631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).