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

C9H18OS — CID 13353302

IUPAC2,5-dimethyl-5-propan-2-yl-1,3-oxathiane
SMILESCC1OCC(C)(C(C)C)CS1
InChIInChI=1S/C9H18OS/c1-7(2)9(4)5-10-8(3)11-6-9/h7-8H,5-6H2,1-4H3
InChIKeyFZJZRILEYYXFBY-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.76
Rot. Bonds1

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

2,5-dimethyl-5-propan-2-yl-1,3-oxathiane (PubChem CID 13353302) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane.

Molecular Properties

Compound Name2,5-dimethyl-5-propan-2-yl-1,3-oxathiane
PubChem CID13353302
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2,5-dimethyl-5-propan-2-yl-1,3-oxathiane
SMILESCC1OCC(C)(C(C)C)CS1
InChIInChI=1S/C9H18OS/c1-7(2)9(4)5-10-8(3)11-6-9/h7-8H,5-6H2,1-4H3
InChIKeyFZJZRILEYYXFBY-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane?
The IUPAC name of 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane (CID 13353302) is 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane.
What is the SMILES notation for 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane?
The canonical SMILES for 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane is CC1OCC(C)(C(C)C)CS1.
What is the InChIKey of 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane?
The InChIKey is FZJZRILEYYXFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-7(2)9(4)5-10-8(3)11-6-9/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane?
2,5-dimethyl-5-propan-2-yl-1,3-oxathiane has a molecular weight of 174.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-propan-2-yl-1,3-oxathiane is sourced from PubChem (CID 13353302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).