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

C9H18O2S — CID 11389890

IUPAC(2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide
SMILESC[C@H]1CO[C@H](C(C)(C)C)C[S@]1=O
InChIInChI=1S/C9H18O2S/c1-7-5-11-8(6-12(7)10)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-,12+/m0/s1
InChIKeyHAWMHJFRCWCBLH-YVZVNANGSA-N
MW190.31 g/mol
LogP1.57
Rot. Bonds

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

(2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide (PubChem CID 11389890) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is (2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide.

Molecular Properties

Compound Name(2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide
PubChem CID11389890
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name(2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide
SMILESC[C@H]1CO[C@H](C(C)(C)C)C[S@]1=O
InChIInChI=1S/C9H18O2S/c1-7-5-11-8(6-12(7)10)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-,12+/m0/s1
InChIKeyHAWMHJFRCWCBLH-YVZVNANGSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
2,6-Diethyl-1,4-oxathiane 4,4-dioxide
CID 21102829
3-Propan-2-yloxythiane 1-oxide
CID 58735228
1-Methylidene-4-[(2-methylpropan-2-yl)oxy]thiane 1-oxide
CID 88885903
Ethane;2-methyl-1,4-oxathiane 4-oxide
CID 90960371
4-Propan-2-yloxythiane 1-oxide
CID 121261745
1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane
CID 131972630
4-(2-Methylbutan-2-yloxy)thiane 1,1-dioxide
CID 139319901
3-Propoxythiane 1-oxide
CID 143420933
4-[(2-Methylpropan-2-yl)oxy]thiane 1-oxide
CID 149288594

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide?
The IUPAC name of (2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide (CID 11389890) is (2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide.
What is the SMILES notation for (2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide?
The canonical SMILES for (2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide is C[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-methyl-1,4-oxathiane 4-oxide?
The InChIKey is HAWMHJFRCWCBLH-YVZVNANGSA-N. The full InChI is InChI=1S/C9H18O2S/c1-7-5-11-8(6-12(7)10)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-,12+/m0/s1.
What are the key properties of (2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide?
(2R,4R,5S)-2-tert-butyl-5-methyl-1,4-oxathiane 4-oxide has a molecular weight of 190.31 g/mol, XLogP of 1.57, 0 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-methyl-1,4-oxathiane 4-oxide is sourced from PubChem (CID 11389890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).