(2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one

C12H22O2S — CID 70931510

IUPAC(2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one
SMILESCCC[C@@]1(CC)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C12H22O2S/c1-6-8-12(7-2)9(13)14-10(15-12)11(3,4)5/h10H,6-8H2,1-5H3/t10-,12-/m1/s1
InChIKeyATOOXRFCCOQTTD-ZYHUDNBSSA-N
MW230.37 g/mol
LogP3.60
Rot. Bonds3

About (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one

(2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one (PubChem CID 70931510) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one
PubChem CID70931510
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name(2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one
SMILESCCC[C@@]1(CC)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C12H22O2S/c1-6-8-12(7-2)9(13)14-10(15-12)11(3,4)5/h10H,6-8H2,1-5H3/t10-,12-/m1/s1
InChIKeyATOOXRFCCOQTTD-ZYHUDNBSSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one?
The IUPAC name of (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one (CID 70931510) is (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one is CCC[C@@]1(CC)S[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one?
The InChIKey is ATOOXRFCCOQTTD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H22O2S/c1-6-8-12(7-2)9(13)14-10(15-12)11(3,4)5/h10H,6-8H2,1-5H3/t10-,12-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one?
(2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one has a molecular weight of 230.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 70931510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).