2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol

C11H14O2S — CID 117300717

IUPAC2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol
SMILESCC1(C)Oc2c(CCO)cccc2S1
InChIInChI=1S/C11H14O2S/c1-11(2)13-10-8(6-7-12)4-3-5-9(10)14-11/h3-5,12H,6-7H2,1-2H3
InChIKeyCFAZABROGXNNLC-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.44
Rot. Bonds2

About 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol

2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol (PubChem CID 117300717) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol
PubChem CID117300717
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol
SMILESCC1(C)Oc2c(CCO)cccc2S1
InChIInChI=1S/C11H14O2S/c1-11(2)13-10-8(6-7-12)4-3-5-9(10)14-11/h3-5,12H,6-7H2,1-2H3
InChIKeyCFAZABROGXNNLC-UHFFFAOYSA-N
XLogP2.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Dihydro-1-benzofuran-7-sulfonyl chloride
CID 18616199
2-Methyl-2,3-dihydro-1-benzofuran-7-sulfonyl chloride
CID 83895355
2-Methyl-2-trifluoromethyl-5-ethylbenzo-1,3-oxathiol
CID 14874612
2-Phenyl-1,3-benzoxathiole
CID 12198160
8-Methyl-2,3-dihydro-1,4-benzoxathiine
CID 13513258
1,3-Benzoxathiole, 2-methyl-2-phenyl-
CID 12238454
5-Methylsulfonyl-2,3-dihydro-1-benzofuran
CID 59412097
1-[2-Methoxy-3-(2-fluorophenylthio)phenyl]ethanol
CID 20513492
1-[3-(4-Fluorophenyl)sulfanyl-2-methoxyphenyl]ethanol
CID 70570919
[5-Fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol
CID 71096123
Phenoxathiin-4-ylmethanol
CID 338151
2-Ethoxy-2-phenyl-1,3-benzoxathiole
CID 12276658

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol?
The IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol (CID 117300717) is 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol?
The canonical SMILES for 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol is CC1(C)Oc2c(CCO)cccc2S1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol?
The InChIKey is CFAZABROGXNNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2)13-10-8(6-7-12)4-3-5-9(10)14-11/h3-5,12H,6-7H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol?
2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol has a molecular weight of 210.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol is sourced from PubChem (CID 117300717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).