1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid

C11H10O3S — CID 117318038

IUPAC1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3c(c2)SCO3)CC1
InChIInChI=1S/C11H10O3S/c12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13)
InChIKeyFCQAGFDPXHWAGD-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.24
Rot. Bonds2

About 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid

1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117318038) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117318038
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3c(c2)SCO3)CC1
InChIInChI=1S/C11H10O3S/c12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13)
InChIKeyFCQAGFDPXHWAGD-UHFFFAOYSA-N
XLogP2.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
CID 117415520
1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 59129454
[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine
CID 117316953
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 69117095
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
1-(2,3-dihydro-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117367919
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
CID 117442503
1-(1,3-benzoxathiol-6-yl)cyclopropan-1-ol
CID 117284718
1-(1,3-dihydro-2-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 59129550
5-iodo-1,3-benzoxathiole
CID 71041502
1-(1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
CID 59129317
CID 160637890
CID 160637890

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid (CID 117318038) is 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc3c(c2)SCO3)CC1.
What is the InChIKey of 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is FCQAGFDPXHWAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13).
What are the key properties of 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid?
1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 222.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117318038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).