(2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide

C24H48O5S3 — CID 157216133

IUPAC(2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
SMILESCO[C@@H]1CCS[C@@H]1C(C)C.CO[C@H]1CCS(=O)(=O)[C@H]1C(C)C.CO[C@H]1CCS[C@H]1C(C)C
InChIInChI=1S/C8H16O3S.2C8H16OS/c1-6(2)8-7(11-3)4-5-12(8,9)10;2*1-6(2)8-7(9-3)4-5-10-8/h6-8H,4-5H2,1-3H3;2*6-8H,4-5H2,1-3H3/t3*7-,8-/m010/s1
InChIKeyASKZNYDPHFHCLP-FSHIGOLXSA-N
MW512.84 g/mol
LogP5.17
Rot. Bonds6

About (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide

(2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide (PubChem CID 157216133) has the molecular formula C24H48O5S3 and a molecular weight of 512.84 g/mol. Its IUPAC name is (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
PubChem CID157216133
Molecular FormulaC24H48O5S3
Molecular Weight512.84 g/mol
Exact Mass512.27
IUPAC Name(2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
SMILESCO[C@@H]1CCS[C@@H]1C(C)C.CO[C@H]1CCS(=O)(=O)[C@H]1C(C)C.CO[C@H]1CCS[C@H]1C(C)C
InChIInChI=1S/C8H16O3S.2C8H16OS/c1-6(2)8-7(11-3)4-5-12(8,9)10;2*1-6(2)8-7(9-3)4-5-10-8/h6-8H,4-5H2,1-3H3;2*6-8H,4-5H2,1-3H3/t3*7-,8-/m010/s1
InChIKeyASKZNYDPHFHCLP-FSHIGOLXSA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide?
The IUPAC name of (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide (CID 157216133) is (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide.
What is the SMILES notation for (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide?
The canonical SMILES for (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide is CO[C@@H]1CCS[C@@H]1C(C)C.CO[C@H]1CCS(=O)(=O)[C@H]1C(C)C.CO[C@H]1CCS[C@H]1C(C)C.
What is the InChIKey of (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide?
The InChIKey is ASKZNYDPHFHCLP-FSHIGOLXSA-N. The full InChI is InChI=1S/C8H16O3S.2C8H16OS/c1-6(2)8-7(11-3)4-5-12(8,9)10;2*1-6(2)8-7(9-3)4-5-10-8/h6-8H,4-5H2,1-3H3;2*6-8H,4-5H2,1-3H3/t3*7-,8-/m010/s1.
What are the key properties of (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide?
(2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide has a molecular weight of 512.84 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methoxy-2-propan-2-ylthiolane;(2R,3R)-3-methoxy-2-propan-2-ylthiolane;(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide is sourced from PubChem (CID 157216133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).