(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid

C14H16NO6S- — CID 174552088

IUPAC(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1ccc(CS(=O)[O-])cc1C#N
InChIInChI=1S/C10H11NO3S.C4H6O3/c1-2-14-10-4-3-8(7-15(12)13)5-9(10)6-11;1-3(5)2-4(6)7/h3-5H,2,7H2,1H3,(H,12,13);2H2,1H3,(H,6,7)/p-1
InChIKeyDQOXMTRSESOWMP-UHFFFAOYSA-M
MW326.35 g/mol
LogP1.39
Rot. Bonds6

About (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid

(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid (PubChem CID 174552088) has the molecular formula C14H16NO6S- and a molecular weight of 326.35 g/mol. Its IUPAC name is (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid.

Molecular Properties

Compound Name(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid
PubChem CID174552088
Molecular FormulaC14H16NO6S-
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Name(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1ccc(CS(=O)[O-])cc1C#N
InChIInChI=1S/C10H11NO3S.C4H6O3/c1-2-14-10-4-3-8(7-15(12)13)5-9(10)6-11;1-3(5)2-4(6)7/h3-5H,2,7H2,1H3,(H,12,13);2H2,1H3,(H,6,7)/p-1
InChIKeyDQOXMTRSESOWMP-UHFFFAOYSA-M
XLogP1.39
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
CID 174406385
5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174415543
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174908478
4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
CID 133457768
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620086
2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
CID 103825955
3-cyano-4-ethoxy-N-propylbenzenesulfonamide
CID 171134169
N-(3-cyano-4-ethoxyphenyl)-1-methoxy-4-methylcyclohexane-1-carboxamide
CID 100757701

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid?
The IUPAC name of (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid (CID 174552088) is (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid.
What is the SMILES notation for (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid?
The canonical SMILES for (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid is CC(=O)CC(=O)O.CCOc1ccc(CS(=O)[O-])cc1C#N.
What is the InChIKey of (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid?
The InChIKey is DQOXMTRSESOWMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO3S.C4H6O3/c1-2-14-10-4-3-8(7-15(12)13)5-9(10)6-11;1-3(5)2-4(6)7/h3-5H,2,7H2,1H3,(H,12,13);2H2,1H3,(H,6,7)/p-1.
What are the key properties of (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid?
(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid has a molecular weight of 326.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid is sourced from PubChem (CID 174552088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).