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

C11H19NO3S — CID 139221159

IUPACtert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H]1COC(=S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3S/c1-7(2)8-6-14-10(16)12(8)9(13)15-11(3,4)5/h7-8H,6H2,1-5H3/t8-/m1/s1
InChIKeyALLSQVJVAFQDMO-MRVPVSSYSA-N
MW245.34 g/mol
LogP2.56
Rot. Bonds1

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

tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate (PubChem CID 139221159) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
PubChem CID139221159
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nametert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H]1COC(=S)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3S/c1-7(2)8-6-14-10(16)12(8)9(13)15-11(3,4)5/h7-8H,6H2,1-5H3/t8-/m1/s1
InChIKeyALLSQVJVAFQDMO-MRVPVSSYSA-N
XLogP2.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10214537, Example 158
CID 57765494
(4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 58967527
1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]ethanone
CID 13471885
tert-butyl (4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 15426266
Tert-butyl 4-ethyl-2-oxo-1,3-oxazolidine-3-carboxylate
CID 101022671
tert-butyl (4S)-4-butan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
CID 139221160
Tert-butyl 4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
CID 139221161
tert-butyl (4S)-4-methyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
CID 139221162
N-t-Butoxycarbonyl-4-methyl-1,3-oxazolidine-2-thione, 14
CID 168340647
tert-butyl (2R,4S)-4-propan-2-yl-2-tributylstannyl-1,3-oxazolidine-3-carboxylate
CID 11179636
tert-butyl (2S,4S)-4-propan-2-yl-2-tributylstannyl-1,3-oxazolidine-3-carboxylate
CID 11225872
tert-butyl (4S)-4-propan-2-yl-2-tributylstannyl-1,3-oxazolidine-3-carboxylate
CID 177536978

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate (CID 139221159) is tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate is CC(C)[C@H]1COC(=S)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
The InChIKey is ALLSQVJVAFQDMO-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-7(2)8-6-14-10(16)12(8)9(13)15-11(3,4)5/h7-8H,6H2,1-5H3/t8-/m1/s1.
What are the key properties of tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139221159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).