[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane

C11H16O2S — CID 90894780

IUPAC[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
SMILESCC.OC[C@H]1CSc2ccccc2O1
InChIInChI=1S/C9H10O2S.C2H6/c10-5-7-6-12-9-4-2-1-3-8(9)11-7;1-2/h1-4,7,10H,5-6H2;1-2H3/t7-;/m0./s1
InChIKeyHQZGJIDTESQMLU-FJXQXJEOSA-N
MW212.31 g/mol
LogP2.56
Rot. Bonds1

About [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane (PubChem CID 90894780) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
PubChem CID90894780
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
SMILESCC.OC[C@H]1CSc2ccccc2O1
InChIInChI=1S/C9H10O2S.C2H6/c10-5-7-6-12-9-4-2-1-3-8(9)11-7;1-2/h1-4,7,10H,5-6H2;1-2H3/t7-;/m0./s1
InChIKeyHQZGJIDTESQMLU-FJXQXJEOSA-N
XLogP2.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane?
The IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane (CID 90894780) is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane.
What is the SMILES notation for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane?
The canonical SMILES for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane is CC.OC[C@H]1CSc2ccccc2O1.
What is the InChIKey of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane?
The InChIKey is HQZGJIDTESQMLU-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10O2S.C2H6/c10-5-7-6-12-9-4-2-1-3-8(9)11-7;1-2/h1-4,7,10H,5-6H2;1-2H3/t7-;/m0./s1.
What are the key properties of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane?
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane has a molecular weight of 212.31 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane is sourced from PubChem (CID 90894780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).