5-ethyl-5-propan-2-yl-1,3-oxathiane

C9H18OS — CID 138519913

IUPAC5-ethyl-5-propan-2-yl-1,3-oxathiane
SMILESCCC1(C(C)C)COCSC1
InChIInChI=1S/C9H18OS/c1-4-9(8(2)3)5-10-7-11-6-9/h8H,4-7H2,1-3H3
InChIKeyJHMYDJCKIQDJEE-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.76
Rot. Bonds2

About 5-ethyl-5-propan-2-yl-1,3-oxathiane

5-ethyl-5-propan-2-yl-1,3-oxathiane (PubChem CID 138519913) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 5-ethyl-5-propan-2-yl-1,3-oxathiane.

Molecular Properties

Compound Name5-ethyl-5-propan-2-yl-1,3-oxathiane
PubChem CID138519913
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name5-ethyl-5-propan-2-yl-1,3-oxathiane
SMILESCCC1(C(C)C)COCSC1
InChIInChI=1S/C9H18OS/c1-4-9(8(2)3)5-10-7-11-6-9/h8H,4-7H2,1-3H3
InChIKeyJHMYDJCKIQDJEE-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-propan-2-yl-1,3-oxathiane?
The IUPAC name of 5-ethyl-5-propan-2-yl-1,3-oxathiane (CID 138519913) is 5-ethyl-5-propan-2-yl-1,3-oxathiane.
What is the SMILES notation for 5-ethyl-5-propan-2-yl-1,3-oxathiane?
The canonical SMILES for 5-ethyl-5-propan-2-yl-1,3-oxathiane is CCC1(C(C)C)COCSC1.
What is the InChIKey of 5-ethyl-5-propan-2-yl-1,3-oxathiane?
The InChIKey is JHMYDJCKIQDJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-9(8(2)3)5-10-7-11-6-9/h8H,4-7H2,1-3H3.
What are the key properties of 5-ethyl-5-propan-2-yl-1,3-oxathiane?
5-ethyl-5-propan-2-yl-1,3-oxathiane has a molecular weight of 174.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-propan-2-yl-1,3-oxathiane is sourced from PubChem (CID 138519913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).