tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H25NO5S2 — CID 25224054

IUPACtert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCSC(=S)OC(c1ccoc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5S2/c1-16(2,3)23-14(19)18-12(10-21-17(18,4)5)13(22-15(24)25-6)11-7-8-20-9-11/h7-9,12-13H,10H2,1-6H3/t12-,13?/m1/s1
InChIKeyQVMNQVCBRFLQMW-PZORYLMUSA-N
MW387.52 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25224054) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID25224054
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Nametert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCSC(=S)OC(c1ccoc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5S2/c1-16(2,3)23-14(19)18-12(10-21-17(18,4)5)13(22-15(24)25-6)11-7-8-20-9-11/h7-9,12-13H,10H2,1-6H3/t12-,13?/m1/s1
InChIKeyQVMNQVCBRFLQMW-PZORYLMUSA-N
XLogP4.36
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 25224054) is tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CSC(=S)OC(c1ccoc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QVMNQVCBRFLQMW-PZORYLMUSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-16(2,3)23-14(19)18-12(10-21-17(18,4)5)13(22-15(24)25-6)11-7-8-20-9-11/h7-9,12-13H,10H2,1-6H3/t12-,13?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[furan-3-yl(methylsulfanylcarbothioyloxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25224054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).