(2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane

C9H18OS — CID 71351375

IUPAC(2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane
SMILESC[C@@H]1OC[C@@H](C(C)(C)C)CS1
InChIInChI=1S/C9H18OS/c1-7-10-5-8(6-11-7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyXTLNXEVVZVWOQG-HTQZYQBOSA-N
MW174.31 g/mol
LogP2.76
Rot. Bonds

About (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane

(2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane (PubChem CID 71351375) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane.

Molecular Properties

Compound Name(2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane
PubChem CID71351375
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name(2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane
SMILESC[C@@H]1OC[C@@H](C(C)(C)C)CS1
InChIInChI=1S/C9H18OS/c1-7-10-5-8(6-11-7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyXTLNXEVVZVWOQG-HTQZYQBOSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Oxathiane, 2-ethyl-4,4-dimethyl-
CID 18539814
Jmjgrbrvnkjamm-uhfffaoysa-
CID 21578782
5-t-Butyl-1,3-oxathiane
CID 552726
2,5-Diisopropyl-1,3-oxathiane
CID 557698
(5R)-2,2-dimethyl-5-propan-2-yl-1,4-oxathiane
CID 10910079
2-tert-Butyl-1,3-oxathiane
CID 71363781
2-Isopropyl-5-methyl-1,3-oxathiane
CID 544307
2-Methyl-5-t-butyl-1,3-oxathiane
CID 552319
1,3-Oxathiane, 5-tert.-butyl-
CID 552725
2,2-Dimethyl-5-t-butyl-1,3-oxathiane
CID 554113
2,2-Dimethyl-5-isopropyl-1,3-oxathiane
CID 554385
1,3-Oxathiane, 5-isopropyl-2-methyl-
CID 557922

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane?
The IUPAC name of (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane (CID 71351375) is (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane.
What is the SMILES notation for (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane?
The canonical SMILES for (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane is C[C@@H]1OC[C@@H](C(C)(C)C)CS1.
What is the InChIKey of (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane?
The InChIKey is XTLNXEVVZVWOQG-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H18OS/c1-7-10-5-8(6-11-7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane?
(2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane has a molecular weight of 174.31 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane is sourced from PubChem (CID 71351375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).