[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C18H28N2O2S — CID 6541272

IUPAC[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)n1
InChIInChI=1S/C18H28N2O2S/c1-11(2)15-7-6-12(3)8-16(15)22-17(21)10-23-18-19-13(4)9-14(5)20-18/h9,11-12,15-16H,6-8,10H2,1-5H3/t12-,15-,16+/m0/s1
InChIKeyFZBFKPLJBKXMHI-VBNZEHGJSA-N
MW336.50 g/mol
LogP4.19
Rot. Bonds5

About [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 6541272) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID6541272
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)n1
InChIInChI=1S/C18H28N2O2S/c1-11(2)15-7-6-12(3)8-16(15)22-17(21)10-23-18-19-13(4)9-14(5)20-18/h9,11-12,15-16H,6-8,10H2,1-5H3/t12-,15-,16+/m0/s1
InChIKeyFZBFKPLJBKXMHI-VBNZEHGJSA-N
XLogP4.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 6541272) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)n1.
What is the InChIKey of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is FZBFKPLJBKXMHI-VBNZEHGJSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-11(2)15-7-6-12(3)8-16(15)22-17(21)10-23-18-19-13(4)9-14(5)20-18/h9,11-12,15-16H,6-8,10H2,1-5H3/t12-,15-,16+/m0/s1.
What are the key properties of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 336.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 6541272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).