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

C21H25NO2S2 — CID 10738977

IUPAC(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide
SMILESCc1ccc([C@@H]2[C@@H](Sc3ccccc3)S(=O)(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C21H25NO2S2/c1-16-12-14-17(15-13-16)20-21(25-19-10-6-3-7-11-19)26(23,24)22(20)18-8-4-2-5-9-18/h3,6-7,10-15,18,20-21H,2,4-5,8-9H2,1H3/t20-,21+/m1/s1
InChIKeyJESQPMHRDZWWGN-RTWAWAEBSA-N
MW387.57 g/mol
LogP5.13
Rot. Bonds4

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

(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide (PubChem CID 10738977) has the molecular formula C21H25NO2S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide
PubChem CID10738977
Molecular FormulaC21H25NO2S2
Molecular Weight387.57 g/mol
Exact Mass387.13
IUPAC Name(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide
SMILESCc1ccc([C@@H]2[C@@H](Sc3ccccc3)S(=O)(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C21H25NO2S2/c1-16-12-14-17(15-13-16)20-21(25-19-10-6-3-7-11-19)26(23,24)22(20)18-8-4-2-5-9-18/h3,6-7,10-15,18,20-21H,2,4-5,8-9H2,1H3/t20-,21+/m1/s1
InChIKeyJESQPMHRDZWWGN-RTWAWAEBSA-N
XLogP5.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide?
The IUPAC name of (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide (CID 10738977) is (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide.
What is the SMILES notation for (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide?
The canonical SMILES for (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide is Cc1ccc([C@@H]2[C@@H](Sc3ccccc3)S(=O)(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide?
The InChIKey is JESQPMHRDZWWGN-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H25NO2S2/c1-16-12-14-17(15-13-16)20-21(25-19-10-6-3-7-11-19)26(23,24)22(20)18-8-4-2-5-9-18/h3,6-7,10-15,18,20-21H,2,4-5,8-9H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide?
(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide has a molecular weight of 387.57 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylsulfanylthiazetidine 1,1-dioxide is sourced from PubChem (CID 10738977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).