3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile

C14H17NO5S — CID 115338238

IUPAC3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCS(=O)(=O)C2)c1OC
InChIInChI=1S/C14H17NO5S/c1-19-11-5-3-4-10(12(11)20-2)13(16)14(8-15)6-7-21(17,18)9-14/h3-5,13,16H,6-7,9H2,1-2H3
InChIKeyROWHNDROUYIORV-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.07
Rot. Bonds4

About 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile

3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338238) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338238
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCS(=O)(=O)C2)c1OC
InChIInChI=1S/C14H17NO5S/c1-19-11-5-3-4-10(12(11)20-2)13(16)14(8-15)6-7-21(17,18)9-14/h3-5,13,16H,6-7,9H2,1-2H3
InChIKeyROWHNDROUYIORV-UHFFFAOYSA-N
XLogP1.07
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 104819056
3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338214
3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338355
3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338293
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79124724
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79137320
4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338267
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 104819037
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
CID 115338365

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (CID 115338238) is 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is COc1cccc(C(O)C2(C#N)CCS(=O)(=O)C2)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is ROWHNDROUYIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-19-11-5-3-4-10(12(11)20-2)13(16)14(8-15)6-7-21(17,18)9-14/h3-5,13,16H,6-7,9H2,1-2H3.
What are the key properties of 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 311.36 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).