2,4,4-trimethyl-3,1-benzoxathiine

C11H14OS — CID 15201138

IUPAC2,4,4-trimethyl-3,1-benzoxathiine
SMILESCC1OC(C)(C)c2ccccc2S1
InChIInChI=1S/C11H14OS/c1-8-12-11(2,3)9-6-4-5-7-10(9)13-8/h4-8H,1-3H3
InChIKeyINXMBWDLGGCNQY-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.39
Rot. Bonds

About 2,4,4-trimethyl-3,1-benzoxathiine

2,4,4-trimethyl-3,1-benzoxathiine (PubChem CID 15201138) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2,4,4-trimethyl-3,1-benzoxathiine.

Molecular Properties

Compound Name2,4,4-trimethyl-3,1-benzoxathiine
PubChem CID15201138
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2,4,4-trimethyl-3,1-benzoxathiine
SMILESCC1OC(C)(C)c2ccccc2S1
InChIInChI=1S/C11H14OS/c1-8-12-11(2,3)9-6-4-5-7-10(9)13-8/h4-8H,1-3H3
InChIKeyINXMBWDLGGCNQY-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3,1-benzoxathiine?
The IUPAC name of 2,4,4-trimethyl-3,1-benzoxathiine (CID 15201138) is 2,4,4-trimethyl-3,1-benzoxathiine.
What is the SMILES notation for 2,4,4-trimethyl-3,1-benzoxathiine?
The canonical SMILES for 2,4,4-trimethyl-3,1-benzoxathiine is CC1OC(C)(C)c2ccccc2S1.
What is the InChIKey of 2,4,4-trimethyl-3,1-benzoxathiine?
The InChIKey is INXMBWDLGGCNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-8-12-11(2,3)9-6-4-5-7-10(9)13-8/h4-8H,1-3H3.
What are the key properties of 2,4,4-trimethyl-3,1-benzoxathiine?
2,4,4-trimethyl-3,1-benzoxathiine has a molecular weight of 194.30 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3,1-benzoxathiine is sourced from PubChem (CID 15201138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).