[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C16H24N2O3S — CID 25390278

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C16H24N2O3S/c1-10(2)12-5-4-11(3)8-13(12)21-15(20)9-22-16-17-7-6-14(19)18-16/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,17,18,19)/t11-,12+,13+/m1/s1
InChIKeyLIGHJLLRNYIDSK-AGIUHOORSA-N
MW324.45 g/mol
LogP2.87
Rot. Bonds5

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 25390278) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID25390278
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C16H24N2O3S/c1-10(2)12-5-4-11(3)8-13(12)21-15(20)9-22-16-17-7-6-14(19)18-16/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,17,18,19)/t11-,12+,13+/m1/s1
InChIKeyLIGHJLLRNYIDSK-AGIUHOORSA-N
XLogP2.87
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

[(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-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
CID 45155655
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 6961706
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate
CID 7065895
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930509
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930511
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 25390571
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 25390278) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nccc(=O)[nH]1.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is LIGHJLLRNYIDSK-AGIUHOORSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-10(2)12-5-4-11(3)8-13(12)21-15(20)9-22-16-17-7-6-14(19)18-16/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,17,18,19)/t11-,12+,13+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 324.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 25390278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).