benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium

C17H20NO2S+ — CID 7138766

IUPACbenzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium
SMILESO=S1(=O)C[C@H]([NH2+]Cc2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H19NO2S/c19-21(20)12-16(15-9-5-2-6-10-15)17(13-21)18-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/p+1/t16-,17-/m0/s1
InChIKeyVMIVEXMISUDXGH-IRXDYDNUSA-O
MW302.42 g/mol
LogP1.33
Rot. Bonds4

About benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium

benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium (PubChem CID 7138766) has the molecular formula C17H20NO2S+ and a molecular weight of 302.42 g/mol. Its IUPAC name is benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium.

Molecular Properties

Compound Namebenzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium
PubChem CID7138766
Molecular FormulaC17H20NO2S+
Molecular Weight302.42 g/mol
Exact Mass302.12
IUPAC Namebenzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium
SMILESO=S1(=O)C[C@H]([NH2+]Cc2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H19NO2S/c19-21(20)12-16(15-9-5-2-6-10-15)17(13-21)18-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/p+1/t16-,17-/m0/s1
InChIKeyVMIVEXMISUDXGH-IRXDYDNUSA-O
XLogP1.33
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine
CID 7138771
(3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine
CID 7138749
(3-fluorophenyl)methyl-[(1R,2S)-2-phenylcyclopropyl]azanium chloride
CID 87082724
(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate
CID 130439491
3-benzyl-5-phenyl-1,2-thiazolidine 1,1-dioxide
CID 86013048
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(3R,4R,5R,6R)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol
CID 10524560
(3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol
CID 10500723
3-benzyl-1,4-thiazinane 1,1-dioxide
CID 65170799
1,1-dioxo-4-(1-phenylpropan-2-ylamino)thiolan-3-ol
CID 55149563
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
CID 122235336
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
CID 58414535

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium?
The IUPAC name of benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium (CID 7138766) is benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium.
What is the SMILES notation for benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium?
The canonical SMILES for benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium is O=S1(=O)C[C@H]([NH2+]Cc2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium?
The InChIKey is VMIVEXMISUDXGH-IRXDYDNUSA-O. The full InChI is InChI=1S/C17H19NO2S/c19-21(20)12-16(15-9-5-2-6-10-15)17(13-21)18-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/p+1/t16-,17-/m0/s1.
What are the key properties of benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium?
benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium has a molecular weight of 302.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3R,4S)-1,1-dioxo-4-phenylthiolan-3-yl]azanium is sourced from PubChem (CID 7138766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).