[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate

C17H24N2O2S — CID 22525078

IUPAC[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate
SMILESCc1ccnc(SCC(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C17H24N2O2S/c1-11-6-8-18-15(19-11)22-10-14(20)21-13-9-12-5-7-17(13,4)16(12,2)3/h6,8,12-13H,5,7,9-10H2,1-4H3/t12-,13+,17-/m0/s1
InChIKeyQICKZNYQPXXIJG-AHIWAGSCSA-N
MW320.46 g/mol
LogP3.64
Rot. Bonds4

About [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate

[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate (PubChem CID 22525078) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate
PubChem CID22525078
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate
SMILESCc1ccnc(SCC(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C17H24N2O2S/c1-11-6-8-18-15(19-11)22-10-14(20)21-13-9-12-5-7-17(13,4)16(12,2)3/h6,8,12-13H,5,7,9-10H2,1-4H3/t12-,13+,17-/m0/s1
InChIKeyQICKZNYQPXXIJG-AHIWAGSCSA-N
XLogP3.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate (CID 22525078) is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate is Cc1ccnc(SCC(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)n1.
What is the InChIKey of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is QICKZNYQPXXIJG-AHIWAGSCSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-11-6-8-18-15(19-11)22-10-14(20)21-13-9-12-5-7-17(13,4)16(12,2)3/h6,8,12-13H,5,7,9-10H2,1-4H3/t12-,13+,17-/m0/s1.
What are the key properties of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 320.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 22525078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).