(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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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).