1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid

C13H12O4S — CID 117414970

IUPAC1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3oc(=O)sc3c2)CCCC1
InChIInChI=1S/C13H12O4S/c14-11(15)13(5-1-2-6-13)8-3-4-9-10(7-8)18-12(16)17-9/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyNEVPQULVSQOVND-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.75
Rot. Bonds2

About 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid

1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid (PubChem CID 117414970) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid
PubChem CID117414970
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3oc(=O)sc3c2)CCCC1
InChIInChI=1S/C13H12O4S/c14-11(15)13(5-1-2-6-13)8-3-4-9-10(7-8)18-12(16)17-9/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyNEVPQULVSQOVND-UHFFFAOYSA-N
XLogP2.75
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid
CID 117414967
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117369870
1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid
CID 117399405
1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
CID 117415520
1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117406858
1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid
CID 117373674
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid
CID 117407876
1-(4-cyclopropyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117405083
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid (CID 117414970) is 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2ccc3oc(=O)sc3c2)CCCC1.
What is the InChIKey of 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid?
The InChIKey is NEVPQULVSQOVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-11(15)13(5-1-2-6-13)8-3-4-9-10(7-8)18-12(16)17-9/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid?
1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117414970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).