(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane

C12H24O2S — CID 101439976

IUPAC(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane
SMILESC[C@@H]1CC[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1
InChIInChI=1S/C12H24O2S/c1-9-6-7-10(2)14-11(9)8-15(13)12(3,4)5/h9-11H,6-8H2,1-5H3/t9-,10-,11+,15?/m1/s1
InChIKeyDQRJXJBKFBCKLX-LCONVBBXSA-N
MW232.39 g/mol
LogP2.74
Rot. Bonds2

About (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane

(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane (PubChem CID 101439976) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane.

Molecular Properties

Compound Name(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane
PubChem CID101439976
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane
SMILESC[C@@H]1CC[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1
InChIInChI=1S/C12H24O2S/c1-9-6-7-10(2)14-11(9)8-15(13)12(3,4)5/h9-11H,6-8H2,1-5H3/t9-,10-,11+,15?/m1/s1
InChIKeyDQRJXJBKFBCKLX-LCONVBBXSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,3R,6R)-3,6-dimethyloxan-2-yl]methanamine
CID 163867395
(2S)-2,5-dimethyloxolane
CID 118613003
(2R,3S)-2,3,6-trimethyloxane
CID 142924826
1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one
CID 11008386
1-[(5-methyloxolan-2-yl)methylsulfinyl]propan-2-amine
CID 103143166
3-[(5-methyloxolan-2-yl)methylsulfinyl]butan-1-amine
CID 103143176
tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate
CID 125485895
(2R,3S)-2-(bromomethyl)-3-methyloxolane
CID 155905802
3,3-dimethyl-2-[(5-methyloxolan-2-yl)methyl]butan-1-amine
CID 103138980
[(2R,5R)-5-methyloxolan-2-yl]methanamine
CID 124512926
1-[2-[(R)-tert-butylsulfinyl]-1-cyclopropylethyl]-4-chlorobenzene
CID 158293424
2-fluoro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]propanamide
CID 131187349

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane?
The IUPAC name of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane (CID 101439976) is (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane.
What is the SMILES notation for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane?
The canonical SMILES for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane is C[C@@H]1CC[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1.
What is the InChIKey of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane?
The InChIKey is DQRJXJBKFBCKLX-LCONVBBXSA-N. The full InChI is InChI=1S/C12H24O2S/c1-9-6-7-10(2)14-11(9)8-15(13)12(3,4)5/h9-11H,6-8H2,1-5H3/t9-,10-,11+,15?/m1/s1.
What are the key properties of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane?
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane has a molecular weight of 232.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyloxane is sourced from PubChem (CID 101439976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).