(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide

C13H19NO2S — CID 131857515

IUPAC(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide
SMILESCC(C)C[C@H]1CS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-11(2)8-13-10-17(15,16)14(13)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-/m0/s1
InChIKeyGBMPCDAEZSKBAO-ZDUSSCGKSA-N
MW253.37 g/mol
LogP2.25
Rot. Bonds4

About (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide

(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide (PubChem CID 131857515) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide
PubChem CID131857515
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide
SMILESCC(C)C[C@H]1CS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-11(2)8-13-10-17(15,16)14(13)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-/m0/s1
InChIKeyGBMPCDAEZSKBAO-ZDUSSCGKSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate
CID 169259572
(4S)-3-benzyl-4-propyloxathiazolidine 2,2-dioxide
CID 71496893
6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 75632468
(3S)-2,3-dibenzyl-1,1-dioxo-1,2-thiazolidin-4-one
CID 53240197
2-(3-benzyl-1,1-dioxothiazetidin-2-yl)-N-hydroxyacetamide
CID 101184823
2-(2-methylpropyl)-1-phenylpyrrolidine
CID 11241145
(3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 134955803
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 163245986
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
3-benzyl-2-methylidene-5-(2-methylpropyl)imidazolidin-4-one
CID 142133732
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide?
The IUPAC name of (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide (CID 131857515) is (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide.
What is the SMILES notation for (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide?
The canonical SMILES for (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide is CC(C)C[C@H]1CS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide?
The InChIKey is GBMPCDAEZSKBAO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-11(2)8-13-10-17(15,16)14(13)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide?
(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide has a molecular weight of 253.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide is sourced from PubChem (CID 131857515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).