3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile

C14H17NO4S — CID 115338355

IUPAC3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCOCc1ccccc1C(O)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO4S/c1-19-8-11-4-2-3-5-12(11)13(16)14(9-15)6-7-20(17,18)10-14/h2-5,13,16H,6-8,10H2,1H3
InChIKeyOCGLTEJFGMSKFO-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.19
Rot. Bonds4

About 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile

3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338355) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338355
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCOCc1ccccc1C(O)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO4S/c1-19-8-11-4-2-3-5-12(11)13(16)14(9-15)6-7-20(17,18)10-14/h2-5,13,16H,6-8,10H2,1H3
InChIKeyOCGLTEJFGMSKFO-UHFFFAOYSA-N
XLogP1.19
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338293
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338238
3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338214
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 104819056
3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
CID 113290041
3-hydroxy-3-[2-(methoxymethyl)phenyl]propanenitrile
CID 79118792
[1-(aminomethyl)cyclohexyl]-[2-(methoxymethyl)phenyl]methanol
CID 79123286
1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79132331
3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338267
2-methoxy-1-[2-(methoxymethyl)phenyl]ethanol
CID 79567134
2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
CID 115338365

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile (CID 115338355) is 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile is COCc1ccccc1C(O)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is OCGLTEJFGMSKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-8-11-4-2-3-5-12(11)13(16)14(9-15)6-7-20(17,18)10-14/h2-5,13,16H,6-8,10H2,1H3.
What are the key properties of 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile?
3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 295.36 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).