3-propan-2-yl-2,3-dihydro-1,4-oxathiine

C7H12OS — CID 134875789

IUPAC3-propan-2-yl-2,3-dihydro-1,4-oxathiine
SMILESCC(C)C1COC=CS1
InChIInChI=1S/C7H12OS/c1-6(2)7-5-8-3-4-9-7/h3-4,6-7H,5H2,1-2H3
InChIKeyBBGLZFKEMFRBCO-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.25
Rot. Bonds1

About 3-propan-2-yl-2,3-dihydro-1,4-oxathiine

3-propan-2-yl-2,3-dihydro-1,4-oxathiine (PubChem CID 134875789) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-propan-2-yl-2,3-dihydro-1,4-oxathiine.

Molecular Properties

Compound Name3-propan-2-yl-2,3-dihydro-1,4-oxathiine
PubChem CID134875789
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3-propan-2-yl-2,3-dihydro-1,4-oxathiine
SMILESCC(C)C1COC=CS1
InChIInChI=1S/C7H12OS/c1-6(2)7-5-8-3-4-9-7/h3-4,6-7H,5H2,1-2H3
InChIKeyBBGLZFKEMFRBCO-UHFFFAOYSA-N
XLogP2.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2,3-dihydro-1,4-oxathiine?
The IUPAC name of 3-propan-2-yl-2,3-dihydro-1,4-oxathiine (CID 134875789) is 3-propan-2-yl-2,3-dihydro-1,4-oxathiine.
What is the SMILES notation for 3-propan-2-yl-2,3-dihydro-1,4-oxathiine?
The canonical SMILES for 3-propan-2-yl-2,3-dihydro-1,4-oxathiine is CC(C)C1COC=CS1.
What is the InChIKey of 3-propan-2-yl-2,3-dihydro-1,4-oxathiine?
The InChIKey is BBGLZFKEMFRBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-6(2)7-5-8-3-4-9-7/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-propan-2-yl-2,3-dihydro-1,4-oxathiine?
3-propan-2-yl-2,3-dihydro-1,4-oxathiine has a molecular weight of 144.24 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2,3-dihydro-1,4-oxathiine is sourced from PubChem (CID 134875789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).