[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

C17H25NO3S — CID 25390571

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C17H25NO3S/c1-12(2)14-8-7-13(3)10-15(14)21-17(19)11-22-16-6-4-5-9-18(16)20/h4-6,9,12-15H,7-8,10-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyCJNYKFHESKKCEE-ILXRZTDVSA-N
MW323.46 g/mol
LogP3.42
Rot. Bonds5

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (PubChem CID 25390571) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
PubChem CID25390571
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C17H25NO3S/c1-12(2)14-8-7-13(3)10-15(14)21-17(19)11-22-16-6-4-5-9-18(16)20/h4-6,9,12-15H,7-8,10-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyCJNYKFHESKKCEE-ILXRZTDVSA-N
XLogP3.42
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
CID 45155655
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 25423153
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374374
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 7392628
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 25390278
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate
CID 55441539
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate
CID 95343313

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (CID 25390571) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The InChIKey is CJNYKFHESKKCEE-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-12(2)14-8-7-13(3)10-15(14)21-17(19)11-22-16-6-4-5-9-18(16)20/h4-6,9,12-15H,7-8,10-11H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate has a molecular weight of 323.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is sourced from PubChem (CID 25390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).