3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile

C13H14ClNO4S — CID 104819056

IUPAC3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCOc1cccc(Cl)c1C(O)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO4S/c1-19-10-4-2-3-9(14)11(10)12(16)13(7-15)5-6-20(17,18)8-13/h2-4,12,16H,5-6,8H2,1H3
InChIKeyLEOYOIXLWZBCKO-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.71
Rot. Bonds3

About 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile

3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 104819056) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID104819056
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCOc1cccc(Cl)c1C(O)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO4S/c1-19-10-4-2-3-9(14)11(10)12(16)13(7-15)5-6-20(17,18)8-13/h2-4,12,16H,5-6,8H2,1H3
InChIKeyLEOYOIXLWZBCKO-UHFFFAOYSA-N
XLogP1.71
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 104819037
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338238
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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338267
3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 104819043
2-(2-chloro-6-methoxyphenyl)-2-methoxyacetonitrile
CID 104819014
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
CID 104819040
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
(2-chloro-6-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanol
CID 104817235
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (CID 104819056) is 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is COc1cccc(Cl)c1C(O)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is LEOYOIXLWZBCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-19-10-4-2-3-9(14)11(10)12(16)13(7-15)5-6-20(17,18)8-13/h2-4,12,16H,5-6,8H2,1H3.
What are the key properties of 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 315.78 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 104819056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).