(2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one

C8H14O2S — CID 67145316

IUPAC(2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one
SMILESC[C@H]1O[C@H](C(C)(C)C)SC1=O
InChIInChI=1S/C8H14O2S/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3/t5-,7+/m1/s1
InChIKeyPEMARHHHZYSDHQ-VDTYLAMSSA-N
MW174.26 g/mol
LogP2.04
Rot. Bonds

About (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one

(2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one (PubChem CID 67145316) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one
PubChem CID67145316
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one
SMILESC[C@H]1O[C@H](C(C)(C)C)SC1=O
InChIInChI=1S/C8H14O2S/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3/t5-,7+/m1/s1
InChIKeyPEMARHHHZYSDHQ-VDTYLAMSSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one (CID 67145316) is (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one is C[C@H]1O[C@H](C(C)(C)C)SC1=O.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one?
The InChIKey is PEMARHHHZYSDHQ-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3/t5-,7+/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one?
(2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one has a molecular weight of 174.26 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-methyl-1,3-oxathiolan-4-one is sourced from PubChem (CID 67145316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).