(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine

C17H19NO2S — CID 7138771

IUPAC(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine
SMILESO=S1(=O)C[C@H](NCc2ccccc2)[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/t16-,17+/m1/s1
InChIKeyVMIVEXMISUDXGH-SJORKVTESA-N
MW301.41 g/mol
LogP2.36
Rot. Bonds4

About (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine

(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine (PubChem CID 7138771) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine
PubChem CID7138771
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine
SMILESO=S1(=O)C[C@H](NCc2ccccc2)[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/t16-,17+/m1/s1
InChIKeyVMIVEXMISUDXGH-SJORKVTESA-N
XLogP2.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine?
The IUPAC name of (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine (CID 7138771) is (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine.
What is the SMILES notation for (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine?
The canonical SMILES for (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine is O=S1(=O)C[C@H](NCc2ccccc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine?
The InChIKey is VMIVEXMISUDXGH-SJORKVTESA-N. 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/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine?
(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine has a molecular weight of 301.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine is sourced from PubChem (CID 7138771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).