9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile

C12H17NO3S — CID 102567560

IUPAC9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
SMILESCOCC1(C#N)CC2C(C1)C1CS(=O)(=O)CC21
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
InChIKeyAHCDMLBZUCATTL-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.84
Rot. Bonds2

About 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile

9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile (PubChem CID 102567560) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile.

Molecular Properties

Compound Name9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
PubChem CID102567560
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
SMILESCOCC1(C#N)CC2C(C1)C1CS(=O)(=O)CC21
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
InChIKeyAHCDMLBZUCATTL-UHFFFAOYSA-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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Related Compounds

(1R,2S,6S,7R)-9-(methoxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978485
(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978488
(1S,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978490
(1R,2S,6S,7R)-9-(hydroxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978491
(1R,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978493
(1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978495
5-Hydroxymethyl-2,2-dioxo-decahydro-2lambda*6*-thia-cyclobutadicyclopentene-5-carbonitrile
CID 102567561
(1R,2S,6R,7S)-9-(methoxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 124744633
(1S,2R,6R,7R)-9-(methoxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 124744634
(1R,2R,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 124744635
(1R,2R,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 124745528
(1S,2R,6R,7R)-9-(hydroxymethyl)-4,4-dioxo-4lambda6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 124745529

Frequently Asked Questions

What is the IUPAC name of 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The IUPAC name of 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile (CID 102567560) is 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile.
What is the SMILES notation for 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The canonical SMILES for 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile is COCC1(C#N)CC2C(C1)C1CS(=O)(=O)CC21.
What is the InChIKey of 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The InChIKey is AHCDMLBZUCATTL-UHFFFAOYSA-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.
What are the key properties of 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
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 9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile is sourced from PubChem (CID 102567560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).