2-(1,3-benzoxathiol-6-yl)propan-2-ol

C10H12O2S — CID 84667074

IUPAC2-(1,3-benzoxathiol-6-yl)propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)OCS2
InChIInChI=1S/C10H12O2S/c1-10(2,11)7-3-4-9-8(5-7)12-6-13-9/h3-5,11H,6H2,1-2H3
InChIKeyVRQVQBAPASEPEB-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.36
Rot. Bonds1

About 2-(1,3-benzoxathiol-6-yl)propan-2-ol

2-(1,3-benzoxathiol-6-yl)propan-2-ol (PubChem CID 84667074) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(1,3-benzoxathiol-6-yl)propan-2-ol.

Molecular Properties

Compound Name2-(1,3-benzoxathiol-6-yl)propan-2-ol
PubChem CID84667074
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(1,3-benzoxathiol-6-yl)propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)OCS2
InChIInChI=1S/C10H12O2S/c1-10(2,11)7-3-4-9-8(5-7)12-6-13-9/h3-5,11H,6H2,1-2H3
InChIKeyVRQVQBAPASEPEB-UHFFFAOYSA-N
XLogP2.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxathiol-6-yl)propan-2-ol?
The IUPAC name of 2-(1,3-benzoxathiol-6-yl)propan-2-ol (CID 84667074) is 2-(1,3-benzoxathiol-6-yl)propan-2-ol.
What is the SMILES notation for 2-(1,3-benzoxathiol-6-yl)propan-2-ol?
The canonical SMILES for 2-(1,3-benzoxathiol-6-yl)propan-2-ol is CC(C)(O)c1ccc2c(c1)OCS2.
What is the InChIKey of 2-(1,3-benzoxathiol-6-yl)propan-2-ol?
The InChIKey is VRQVQBAPASEPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-10(2,11)7-3-4-9-8(5-7)12-6-13-9/h3-5,11H,6H2,1-2H3.
What are the key properties of 2-(1,3-benzoxathiol-6-yl)propan-2-ol?
2-(1,3-benzoxathiol-6-yl)propan-2-ol has a molecular weight of 196.27 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxathiol-6-yl)propan-2-ol is sourced from PubChem (CID 84667074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).