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

C16H23NO2S — CID 102525316

IUPAC(3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide
SMILESCc1ccc([C@@H]2[C@H](C)S(=O)(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C16H23NO2S/c1-12-8-10-14(11-9-12)16-13(2)20(18,19)17(16)15-6-4-3-5-7-15/h8-11,13,15-16H,3-7H2,1-2H3/t13-,16-/m0/s1
InChIKeyCNVIHKSTUYGGNR-BBRMVZONSA-N
MW293.43 g/mol
LogP3.40
Rot. Bonds2

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

(3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide (PubChem CID 102525316) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide
PubChem CID102525316
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide
SMILESCc1ccc([C@@H]2[C@H](C)S(=O)(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C16H23NO2S/c1-12-8-10-14(11-9-12)16-13(2)20(18,19)17(16)15-6-4-3-5-7-15/h8-11,13,15-16H,3-7H2,1-2H3/t13-,16-/m0/s1
InChIKeyCNVIHKSTUYGGNR-BBRMVZONSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Benzhydryl-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 3235455
N-cyclohexyl-N-methyl-1-phenylmethanesulfonamide
CID 669286
2-(benzylamino)-N-cyclohexylethanesulfonamide
CID 45479973
Azetidine, 1-[(4-methylphenyl)sulfonyl]-2-phenyl-
CID 362131
3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate
CID 4386830
2-benzyl-4-methylidene-3H-thiazine 1,1-dioxide
CID 16060429
2-[(4-Methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359896
4-(4-Benzylpiperidin-1-yl)-2-[(4-methylphenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51359903
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide
CID 53315613
N-benzyl-N-methyl-1-phenylmethanesulfonamide
CID 669285
1-Benzhydryl-3-methylazetidin-3-yl methanesulfonate
CID 10065295
2-Phenyl-1-(phenylsulfonyl)azetidine
CID 362130

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide?
The IUPAC name of (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide (CID 102525316) is (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide.
What is the SMILES notation for (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide?
The canonical SMILES for (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide is Cc1ccc([C@@H]2[C@H](C)S(=O)(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide?
The InChIKey is CNVIHKSTUYGGNR-BBRMVZONSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-8-10-14(11-9-12)16-13(2)20(18,19)17(16)15-6-4-3-5-7-15/h8-11,13,15-16H,3-7H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide?
(3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide has a molecular weight of 293.43 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide is sourced from PubChem (CID 102525316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).