3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol

C13H16O2S — CID 142818571

IUPAC3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol
SMILESOc1ccc2c(c1)OCC(C1CCCC1)S2
InChIInChI=1S/C13H16O2S/c14-10-5-6-12-11(7-10)15-8-13(16-12)9-3-1-2-4-9/h5-7,9,13-14H,1-4,8H2
InChIKeySXSDYFXAFXANTK-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.44
Rot. Bonds1

About 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol

3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol (PubChem CID 142818571) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol.

Molecular Properties

Compound Name3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol
PubChem CID142818571
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol
SMILESOc1ccc2c(c1)OCC(C1CCCC1)S2
InChIInChI=1S/C13H16O2S/c14-10-5-6-12-11(7-10)15-8-13(16-12)9-3-1-2-4-9/h5-7,9,13-14H,1-4,8H2
InChIKeySXSDYFXAFXANTK-UHFFFAOYSA-N
XLogP3.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol?
The IUPAC name of 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol (CID 142818571) is 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol.
What is the SMILES notation for 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol?
The canonical SMILES for 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol is Oc1ccc2c(c1)OCC(C1CCCC1)S2.
What is the InChIKey of 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol?
The InChIKey is SXSDYFXAFXANTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-10-5-6-12-11(7-10)15-8-13(16-12)9-3-1-2-4-9/h5-7,9,13-14H,1-4,8H2.
What are the key properties of 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol?
3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol has a molecular weight of 236.34 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2,3-dihydro-1,4-benzoxathiin-7-ol is sourced from PubChem (CID 142818571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).