3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine

C7H12OS — CID 90397374

IUPAC3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine
SMILESCC1=C(C)SC(C)CO1
InChIInChI=1S/C7H12OS/c1-5-4-8-6(2)7(3)9-5/h5H,4H2,1-3H3
InChIKeyBVOZERDPLSIMKS-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.39
Rot. Bonds

About 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine

3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine (PubChem CID 90397374) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine.

Molecular Properties

Compound Name3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine
PubChem CID90397374
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine
SMILESCC1=C(C)SC(C)CO1
InChIInChI=1S/C7H12OS/c1-5-4-8-6(2)7(3)9-5/h5H,4H2,1-3H3
InChIKeyBVOZERDPLSIMKS-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine?
The IUPAC name of 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine (CID 90397374) is 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine.
What is the SMILES notation for 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine?
The canonical SMILES for 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine is CC1=C(C)SC(C)CO1.
What is the InChIKey of 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine?
The InChIKey is BVOZERDPLSIMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-5-4-8-6(2)7(3)9-5/h5H,4H2,1-3H3.
What are the key properties of 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine?
3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine has a molecular weight of 144.24 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2,3-dihydro-1,4-oxathiine is sourced from PubChem (CID 90397374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).