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

C14H17NO3S — CID 115338293

IUPAC3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCCc1ccccc1C(O)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO3S/c1-2-11-5-3-4-6-12(11)13(16)14(9-15)7-8-19(17,18)10-14/h3-6,13,16H,2,7-8,10H2,1H3
InChIKeyNFEQFXRZVNVEMO-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.61
Rot. Bonds3

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

3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338293) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338293
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCCc1ccccc1C(O)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO3S/c1-2-11-5-3-4-6-12(11)13(16)14(9-15)7-8-19(17,18)10-14/h3-6,13,16H,2,7-8,10H2,1H3
InChIKeyNFEQFXRZVNVEMO-UHFFFAOYSA-N
XLogP1.61
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338355
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
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]-3-methylcyclohexane-1-carbonitrile
CID 79132331
3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
CID 113290041
1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79125679
3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 104819056
3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338267
2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
CID 115338365
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile
CID 79132676

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (CID 115338293) is 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is CCc1ccccc1C(O)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is NFEQFXRZVNVEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-11-5-3-4-6-12(11)13(16)14(9-15)7-8-19(17,18)10-14/h3-6,13,16H,2,7-8,10H2,1H3.
What are the key properties of 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 279.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).