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

C14H16O3S — CID 117415580

IUPAC2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
SMILESCC1(C)Oc2c(cccc2C2(CC(=O)O)CC2)S1
InChIInChI=1S/C14H16O3S/c1-13(2)17-12-9(4-3-5-10(12)18-13)14(6-7-14)8-11(15)16/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyKACSQHWECMOQLD-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.41
Rot. Bonds3

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

2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid (PubChem CID 117415580) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
PubChem CID117415580
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
SMILESCC1(C)Oc2c(cccc2C2(CC(=O)O)CC2)S1
InChIInChI=1S/C14H16O3S/c1-13(2)17-12-9(4-3-5-10(12)18-13)14(6-7-14)8-11(15)16/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyKACSQHWECMOQLD-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid (CID 117415580) is 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid is CC1(C)Oc2c(cccc2C2(CC(=O)O)CC2)S1.
What is the InChIKey of 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid?
The InChIKey is KACSQHWECMOQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-13(2)17-12-9(4-3-5-10(12)18-13)14(6-7-14)8-11(15)16/h3-5H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid?
2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid has a molecular weight of 264.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117415580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).