(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide

C10H20O2S — CID 11310239

IUPAC(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide
SMILESCC[C@H]1CO[C@H](C(C)(C)C)C[S@]1=O
InChIInChI=1S/C10H20O2S/c1-5-8-6-12-9(7-13(8)11)10(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1
InChIKeyIBVXTLIGXONAPC-MWODSPESSA-N
MW204.33 g/mol
LogP1.96
Rot. Bonds1

About (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide

(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide (PubChem CID 11310239) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide.

Molecular Properties

Compound Name(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide
PubChem CID11310239
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide
SMILESCC[C@H]1CO[C@H](C(C)(C)C)C[S@]1=O
InChIInChI=1S/C10H20O2S/c1-5-8-6-12-9(7-13(8)11)10(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1
InChIKeyIBVXTLIGXONAPC-MWODSPESSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Oxathiane, 5-tert.-butyl-
CID 552725
2-tert-Butyl-2-methyl-1,3-oxathiane
CID 575895
trans-2,6-Dimethyl-2-tert-butyl-1,3-oxathiane
CID 582829
2-Tert-butyl-1,4-oxathiane
CID 20815654
1-Methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide
CID 58377372
(2R)-2-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
CID 58561976
3-Propan-2-yloxythiane 1-oxide
CID 58735228
1-Methylidene-3-[(2-methylpropan-2-yl)oxy]thiane 1-oxide
CID 88885904
4-[(S)-2-methylbutan-2-ylsulfinyl]oxane
CID 89983476
1-Butan-2-yloxy-3-methyl-3-methylsulfinylbutane
CID 90181508
Ethane;2-methyl-1,4-oxathiane 4-oxide
CID 90960371
4-Methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide
CID 118654716

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide?
The IUPAC name of (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide (CID 11310239) is (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide.
What is the SMILES notation for (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide?
The canonical SMILES for (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide is CC[C@H]1CO[C@H](C(C)(C)C)C[S@]1=O.
What is the InChIKey of (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide?
The InChIKey is IBVXTLIGXONAPC-MWODSPESSA-N. The full InChI is InChI=1S/C10H20O2S/c1-5-8-6-12-9(7-13(8)11)10(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1.
What are the key properties of (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide?
(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide has a molecular weight of 204.33 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide is sourced from PubChem (CID 11310239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).