2,2-dimethyl-4H-3,1-benzoxathiine

C10H12OS — CID 11052247

IUPAC2,2-dimethyl-4H-3,1-benzoxathiine
SMILESCC1(C)OCc2ccccc2S1
InChIInChI=1S/C10H12OS/c1-10(2)11-7-8-5-3-4-6-9(8)12-10/h3-6H,7H2,1-2H3
InChIKeyNKUAUTXFVVHJHM-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.05
Rot. Bonds

About 2,2-dimethyl-4H-3,1-benzoxathiine

2,2-dimethyl-4H-3,1-benzoxathiine (PubChem CID 11052247) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2,2-dimethyl-4H-3,1-benzoxathiine.

Molecular Properties

Compound Name2,2-dimethyl-4H-3,1-benzoxathiine
PubChem CID11052247
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2,2-dimethyl-4H-3,1-benzoxathiine
SMILESCC1(C)OCc2ccccc2S1
InChIInChI=1S/C10H12OS/c1-10(2)11-7-8-5-3-4-6-9(8)12-10/h3-6H,7H2,1-2H3
InChIKeyNKUAUTXFVVHJHM-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4H-3,1-benzoxathiine?
The IUPAC name of 2,2-dimethyl-4H-3,1-benzoxathiine (CID 11052247) is 2,2-dimethyl-4H-3,1-benzoxathiine.
What is the SMILES notation for 2,2-dimethyl-4H-3,1-benzoxathiine?
The canonical SMILES for 2,2-dimethyl-4H-3,1-benzoxathiine is CC1(C)OCc2ccccc2S1.
What is the InChIKey of 2,2-dimethyl-4H-3,1-benzoxathiine?
The InChIKey is NKUAUTXFVVHJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-10(2)11-7-8-5-3-4-6-9(8)12-10/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4H-3,1-benzoxathiine?
2,2-dimethyl-4H-3,1-benzoxathiine has a molecular weight of 180.27 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4H-3,1-benzoxathiine is sourced from PubChem (CID 11052247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).