4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid

C12H15NO3S — CID 79553888

IUPAC4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SC2CCCCC2O)ccn1
InChIInChI=1S/C12H15NO3S/c14-10-3-1-2-4-11(10)17-8-5-6-13-9(7-8)12(15)16/h5-7,10-11,14H,1-4H2,(H,15,16)
InChIKeyLNZDKYDWNZMBAN-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.18
Rot. Bonds3

About 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid

4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79553888) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid
PubChem CID79553888
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SC2CCCCC2O)ccn1
InChIInChI=1S/C12H15NO3S/c14-10-3-1-2-4-11(10)17-8-5-6-13-9(7-8)12(15)16/h5-7,10-11,14H,1-4H2,(H,15,16)
InChIKeyLNZDKYDWNZMBAN-UHFFFAOYSA-N
XLogP2.18
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid (CID 79553888) is 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid is O=C(O)c1cc(SC2CCCCC2O)ccn1.
What is the InChIKey of 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is LNZDKYDWNZMBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-10-3-1-2-4-11(10)17-8-5-6-13-9(7-8)12(15)16/h5-7,10-11,14H,1-4H2,(H,15,16).
What are the key properties of 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid?
4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxycyclohexyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79553888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).