tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate

C15H19NO3S — CID 139221158

IUPACtert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-15(2,3)19-13(17)16-12(10-18-14(16)20)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyQEYBUDUUAYNZOV-LBPRGKRZSA-N
MW293.39 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate (PubChem CID 139221158) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
PubChem CID139221158
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Nametert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-15(2,3)19-13(17)16-12(10-18-14(16)20)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyQEYBUDUUAYNZOV-LBPRGKRZSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate (CID 139221158) is tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The InChIKey is QEYBUDUUAYNZOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2,3)19-13(17)16-12(10-18-14(16)20)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139221158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).