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

C14H16O3S — CID 117415520

IUPAC1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3c(c2)SCO3)CCCCC1
InChIInChI=1S/C14H16O3S/c15-13(16)14(6-2-1-3-7-14)10-4-5-11-12(8-10)18-9-17-11/h4-5,8H,1-3,6-7,9H2,(H,15,16)
InChIKeyWKHCEFOIDRWROX-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.42
Rot. Bonds2

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

1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 117415520) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID117415520
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3c(c2)SCO3)CCCCC1
InChIInChI=1S/C14H16O3S/c15-13(16)14(6-2-1-3-7-14)10-4-5-11-12(8-10)18-9-17-11/h4-5,8H,1-3,6-7,9H2,(H,15,16)
InChIKeyWKHCEFOIDRWROX-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid
CID 117318038
1-(2,3-dihydro-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117367919
1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid
CID 117443077
[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine
CID 117316953
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117438550
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
CID 117442503
1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid
CID 117414970
1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid
CID 117399405
1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 59129454
1-[4-(diethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117440769

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid (CID 117415520) is 1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2ccc3c(c2)SCO3)CCCCC1.
What is the InChIKey of 1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is WKHCEFOIDRWROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-13(16)14(6-2-1-3-7-14)10-4-5-11-12(8-10)18-9-17-11/h4-5,8H,1-3,6-7,9H2,(H,15,16).
What are the key properties of 1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid?
1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 3.42, 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)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117415520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).