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

C11H22O2S2 — CID 122208608

IUPAC(2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide
SMILESCCSC[C@H]1OC[C@H](C(C)(C)C)CS1=O
InChIInChI=1S/C11H22O2S2/c1-5-14-7-10-13-6-9(8-15(10)12)11(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,15?/m0/s1
InChIKeyFXLWTOCFHCOQCB-WUAMPTBBSA-N
MW250.43 g/mol
LogP2.51
Rot. Bonds3

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

(2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide (PubChem CID 122208608) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is (2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide.

Molecular Properties

Compound Name(2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide
PubChem CID122208608
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC Name(2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide
SMILESCCSC[C@H]1OC[C@H](C(C)(C)C)CS1=O
InChIInChI=1S/C11H22O2S2/c1-5-14-7-10-13-6-9(8-15(10)12)11(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,15?/m0/s1
InChIKeyFXLWTOCFHCOQCB-WUAMPTBBSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-5-t-butyl-1,3-oxathiane
CID 552319
2,2-Dimethyl-5-t-butyl-1,3-oxathiane
CID 554113
4-(2,3-Dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
CID 58042674
4-(2,3,3-Trimethylbutan-2-ylsulfonyl)oxane
CID 58201682
4-(2,3,3-Trimethylbutan-2-ylsulfonylmethyl)oxane
CID 59253222
4-(2,3-Dimethylbutan-2-ylsulfinyl)oxane
CID 71256015
4-(2,2,3,3-Tetramethylbutylsulfonyl)oxane
CID 89697674
3-(Tert-butylsulfinylmethyl)-3-propan-2-yloxetane
CID 167638313
(2R,4R)-2-tert-butyl-5,5-dimethyl-1,4-oxathiane 4-oxide
CID 11287192
(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide
CID 11310239
(2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide
CID 11389890
2,5-Dimethyl-5-propan-2-yl-1,3-oxathiane
CID 13353302

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide?
The IUPAC name of (2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide (CID 122208608) is (2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide.
What is the SMILES notation for (2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide?
The canonical SMILES for (2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide is CCSC[C@H]1OC[C@H](C(C)(C)C)CS1=O.
What is the InChIKey of (2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide?
The InChIKey is FXLWTOCFHCOQCB-WUAMPTBBSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-5-14-7-10-13-6-9(8-15(10)12)11(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,15?/m0/s1.
What are the key properties of (2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide?
(2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide has a molecular weight of 250.43 g/mol, XLogP of 2.51, 3 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-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide is sourced from PubChem (CID 122208608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).