3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile

C7H11NO3S — CID 130514371

IUPAC3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCOCC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C7H11NO3S/c1-11-5-7(4-8)2-3-12(9,10)6-7/h2-3,5-6H2,1H3
InChIKeyPVCJJUOPYIJPOO-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.04
Rot. Bonds2

About 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile

3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 130514371) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID130514371
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCOCC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C7H11NO3S/c1-11-5-7(4-8)2-3-12(9,10)6-7/h2-3,5-6H2,1H3
InChIKeyPVCJJUOPYIJPOO-UHFFFAOYSA-N
XLogP-0.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130559193
3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile
CID 130514381
3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514346
3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514347
3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514383
(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978488
3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130905557
3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115337759
3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115337744
3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
CID 63166171
3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 115337707
3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338391

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile (CID 130514371) is 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile is COCC1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is PVCJJUOPYIJPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-11-5-7(4-8)2-3-12(9,10)6-7/h2-3,5-6H2,1H3.
What are the key properties of 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile?
3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 130514371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).