tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate

C14H26O3S — CID 11844458

IUPACtert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate
SMILESCCCSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C14H26O3S/c1-5-8-18-10-12-7-6-11(16-12)9-13(15)17-14(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyUBJVEFFJJWQVQY-NEPJUHHUSA-N
MW274.43 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate

tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate (PubChem CID 11844458) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate
PubChem CID11844458
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Nametert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate
SMILESCCCSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C14H26O3S/c1-5-8-18-10-12-7-6-11(16-12)9-13(15)17-14(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyUBJVEFFJJWQVQY-NEPJUHHUSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate (CID 11844458) is tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate is CCCSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate?
The InChIKey is UBJVEFFJJWQVQY-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H26O3S/c1-5-8-18-10-12-7-6-11(16-12)9-13(15)17-14(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate?
tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate has a molecular weight of 274.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate is sourced from PubChem (CID 11844458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).