(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile

C12H17NO3S — CID 99978488

IUPAC(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
SMILESCOCC1(C#N)C[C@@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H17NO3S/c1-16-7-12(6-13)2-8-9(3-12)11-5-17(14,15)4-10(8)11/h8-11H,2-5,7H2,1H3/t8-,9+,10-,11-,12?/m0/s1
InChIKeyAHCDMLBZUCATTL-DHLNJSKSSA-N
MW255.34 g/mol
LogP0.84
Rot. Bonds2

About (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile

(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile (PubChem CID 99978488) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile.

Molecular Properties

Compound Name(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
PubChem CID99978488
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
SMILESCOCC1(C#N)C[C@@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H17NO3S/c1-16-7-12(6-13)2-8-9(3-12)11-5-17(14,15)4-10(8)11/h8-11H,2-5,7H2,1H3/t8-,9+,10-,11-,12?/m0/s1
InChIKeyAHCDMLBZUCATTL-DHLNJSKSSA-N
XLogP0.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The IUPAC name of (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile (CID 99978488) is (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile.
What is the SMILES notation for (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The canonical SMILES for (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile is COCC1(C#N)C[C@@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The InChIKey is AHCDMLBZUCATTL-DHLNJSKSSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-7-12(6-13)2-8-9(3-12)11-5-17(14,15)4-10(8)11/h8-11H,2-5,7H2,1H3/t8-,9+,10-,11-,12?/m0/s1.
What are the key properties of (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile has a molecular weight of 255.34 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile is sourced from PubChem (CID 99978488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).