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

C12H21NO3S — CID 139221160

IUPACtert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
SMILESCCC(C)[C@H]1COC(=S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3S/c1-6-8(2)9-7-15-11(17)13(9)10(14)16-12(3,4)5/h8-9H,6-7H2,1-5H3/t8?,9-/m1/s1
InChIKeyZQRYTDKHMUBTNH-YGPZHTELSA-N
MW259.37 g/mol
LogP2.95
Rot. Bonds2

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

tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate (PubChem CID 139221160) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
PubChem CID139221160
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nametert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
SMILESCCC(C)[C@H]1COC(=S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3S/c1-6-8(2)9-7-15-11(17)13(9)10(14)16-12(3,4)5/h8-9H,6-7H2,1-5H3/t8?,9-/m1/s1
InChIKeyZQRYTDKHMUBTNH-YGPZHTELSA-N
XLogP2.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.95
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-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate (CID 139221160) is tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate is CCC(C)[C@H]1COC(=S)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZQRYTDKHMUBTNH-YGPZHTELSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-6-8(2)9-7-15-11(17)13(9)10(14)16-12(3,4)5/h8-9H,6-7H2,1-5H3/t8?,9-/m1/s1.
What are the key properties of tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 2.95, 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-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139221160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).