4-propan-2-yl-1,3-oxathiane

C7H14OS — CID 58473800

IUPAC4-propan-2-yl-1,3-oxathiane
SMILESCC(C)C1CCOCS1
InChIInChI=1S/C7H14OS/c1-6(2)7-3-4-8-5-9-7/h6-7H,3-5H2,1-2H3
InChIKeyZTLCRJWLYZNBRG-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.12
Rot. Bonds1

About 4-propan-2-yl-1,3-oxathiane

4-propan-2-yl-1,3-oxathiane (PubChem CID 58473800) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 4-propan-2-yl-1,3-oxathiane.

Molecular Properties

Compound Name4-propan-2-yl-1,3-oxathiane
PubChem CID58473800
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name4-propan-2-yl-1,3-oxathiane
SMILESCC(C)C1CCOCS1
InChIInChI=1S/C7H14OS/c1-6(2)7-3-4-8-5-9-7/h6-7H,3-5H2,1-2H3
InChIKeyZTLCRJWLYZNBRG-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,3-oxathiane?
The IUPAC name of 4-propan-2-yl-1,3-oxathiane (CID 58473800) is 4-propan-2-yl-1,3-oxathiane.
What is the SMILES notation for 4-propan-2-yl-1,3-oxathiane?
The canonical SMILES for 4-propan-2-yl-1,3-oxathiane is CC(C)C1CCOCS1.
What is the InChIKey of 4-propan-2-yl-1,3-oxathiane?
The InChIKey is ZTLCRJWLYZNBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6(2)7-3-4-8-5-9-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yl-1,3-oxathiane?
4-propan-2-yl-1,3-oxathiane has a molecular weight of 146.25 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,3-oxathiane is sourced from PubChem (CID 58473800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).