4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one

C10H8O3S — CID 117297345

IUPAC4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one
SMILESO=c1oc2cccc(C3(O)CC3)c2s1
InChIInChI=1S/C10H8O3S/c11-9-13-7-3-1-2-6(8(7)14-9)10(12)4-5-10/h1-3,12H,4-5H2
InChIKeyMSCAYEIYWUZODR-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.84
Rot. Bonds1

About 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one

4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one (PubChem CID 117297345) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one
PubChem CID117297345
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one
SMILESO=c1oc2cccc(C3(O)CC3)c2s1
InChIInChI=1S/C10H8O3S/c11-9-13-7-3-1-2-6(8(7)14-9)10(12)4-5-10/h1-3,12H,4-5H2
InChIKeyMSCAYEIYWUZODR-UHFFFAOYSA-N
XLogP1.84
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one (CID 117297345) is 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one is O=c1oc2cccc(C3(O)CC3)c2s1.
What is the InChIKey of 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one?
The InChIKey is MSCAYEIYWUZODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S/c11-9-13-7-3-1-2-6(8(7)14-9)10(12)4-5-10/h1-3,12H,4-5H2.
What are the key properties of 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one?
4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one has a molecular weight of 208.24 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117297345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).