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

C9H15NO3S — CID 139221162

IUPACtert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1COC(=S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3S/c1-6-5-12-8(14)10(6)7(11)13-9(2,3)4/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyGONHZCVEHZRJTA-LURJTMIESA-N
MW217.29 g/mol
LogP1.93
Rot. Bonds

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

tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate (PubChem CID 139221162) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
PubChem CID139221162
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Nametert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1COC(=S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3S/c1-6-5-12-8(14)10(6)7(11)13-9(2,3)4/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyGONHZCVEHZRJTA-LURJTMIESA-N
XLogP1.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.93
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-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate (CID 139221162) is tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate is C[C@H]1COC(=S)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The InChIKey is GONHZCVEHZRJTA-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO3S/c1-6-5-12-8(14)10(6)7(11)13-9(2,3)4/h6H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate has a molecular weight of 217.29 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139221162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).