2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid

C12H10O4S — CID 117378690

IUPAC2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cccc3sc(=O)oc23)CC1
InChIInChI=1S/C12H10O4S/c13-9(14)6-12(4-5-12)7-2-1-3-8-10(7)16-11(15)17-8/h1-3H,4-6H2,(H,13,14)
InChIKeySVBNTMRUAXQKOG-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.36
Rot. Bonds3

About 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid

2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid (PubChem CID 117378690) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
PubChem CID117378690
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Name2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cccc3sc(=O)oc23)CC1
InChIInChI=1S/C12H10O4S/c13-9(14)6-12(4-5-12)7-2-1-3-8-10(7)16-11(15)17-8/h1-3H,4-6H2,(H,13,14)
InChIKeySVBNTMRUAXQKOG-UHFFFAOYSA-N
XLogP2.36
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid (CID 117378690) is 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2cccc3sc(=O)oc23)CC1.
What is the InChIKey of 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid?
The InChIKey is SVBNTMRUAXQKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c13-9(14)6-12(4-5-12)7-2-1-3-8-10(7)16-11(15)17-8/h1-3H,4-6H2,(H,13,14).
What are the key properties of 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid?
2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid has a molecular weight of 250.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117378690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).