(2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide

C10H20O3S — CID 122208613

IUPAC(2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide
SMILESCOC[C@H]1OC[C@H](C(C)(C)C)CS1=O
InChIInChI=1S/C10H20O3S/c1-10(2,3)8-5-13-9(6-12-4)14(11)7-8/h8-9H,5-7H2,1-4H3/t8-,9-,14?/m0/s1
InChIKeyNPCOINDANLTDPA-SURUFBRLSA-N
MW220.33 g/mol
LogP1.40
Rot. Bonds2

About (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide

(2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide (PubChem CID 122208613) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide.

Molecular Properties

Compound Name(2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide
PubChem CID122208613
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name(2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide
SMILESCOC[C@H]1OC[C@H](C(C)(C)C)CS1=O
InChIInChI=1S/C10H20O3S/c1-10(2,3)8-5-13-9(6-12-4)14(11)7-8/h8-9H,5-7H2,1-4H3/t8-,9-,14?/m0/s1
InChIKeyNPCOINDANLTDPA-SURUFBRLSA-N
XLogP1.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-5-t-butyl-1,3-oxathiane
CID 552319
4-(2,3-Dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
CID 58042674
4-(2,3,3-Trimethylbutan-2-ylsulfonylmethyl)oxane
CID 59253222
4-(2,3-Dimethylbutan-2-ylsulfinyl)oxane
CID 71256015
(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide
CID 11310239
2,5-Dimethyl-5-propan-2-yl-1,3-oxathiane
CID 13353302
(2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane
CID 71351375
(2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide
CID 122208608
5-Tert-butyl-1,3-oxathiane 3-oxide
CID 132551027

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide?
The IUPAC name of (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide (CID 122208613) is (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide.
What is the SMILES notation for (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide?
The canonical SMILES for (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide is COC[C@H]1OC[C@H](C(C)(C)C)CS1=O.
What is the InChIKey of (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide?
The InChIKey is NPCOINDANLTDPA-SURUFBRLSA-N. The full InChI is InChI=1S/C10H20O3S/c1-10(2,3)8-5-13-9(6-12-4)14(11)7-8/h8-9H,5-7H2,1-4H3/t8-,9-,14?/m0/s1.
What are the key properties of (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide?
(2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide has a molecular weight of 220.33 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide is sourced from PubChem (CID 122208613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).