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

C9H16O2S — CID 122208612

IUPAC(5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide
SMILESC=C1OC[C@H](C(C)(C)C)CS1=O
InChIInChI=1S/C9H16O2S/c1-7-11-5-8(6-12(7)10)9(2,3)4/h8H,1,5-6H2,2-4H3/t8-,12?/m0/s1
InChIKeyRYDOLTXCYFBTGU-KBPLZSHQSA-N
MW188.29 g/mol
LogP1.90
Rot. Bonds

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

(5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide (PubChem CID 122208612) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide.

Molecular Properties

Compound Name(5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide
PubChem CID122208612
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide
SMILESC=C1OC[C@H](C(C)(C)C)CS1=O
InChIInChI=1S/C9H16O2S/c1-7-11-5-8(6-12(7)10)9(2,3)4/h8H,1,5-6H2,2-4H3/t8-,12?/m0/s1
InChIKeyRYDOLTXCYFBTGU-KBPLZSHQSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Ethenoxymethyl)-4-methylthiane 1-oxide
CID 176603579
4-(Ethenoxymethyl)-4-ethylthiane 1-oxide
CID 176603590
(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 (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide?
The IUPAC name of (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide (CID 122208612) is (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide.
What is the SMILES notation for (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide?
The canonical SMILES for (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide is C=C1OC[C@H](C(C)(C)C)CS1=O.
What is the InChIKey of (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide?
The InChIKey is RYDOLTXCYFBTGU-KBPLZSHQSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7-11-5-8(6-12(7)10)9(2,3)4/h8H,1,5-6H2,2-4H3/t8-,12?/m0/s1.
What are the key properties of (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide?
(5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide is sourced from PubChem (CID 122208612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).