sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate

C6H6NNaO2S2 — CID 135051095

IUPACsodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
SMILESCOC(=O)/C(C#N)=C(/[S-])SC.[Na+]
InChIInChI=1S/C6H7NO2S2.Na/c1-9-5(8)4(3-7)6(10)11-2;/h10H,1-2H3;/q;+1/p-1/b6-4-;
InChIKeyKDJMVIAGQPFWPI-YHSAGPEESA-M
MW211.24 g/mol
LogP-2.19
Rot. Bonds2

About sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate

sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate (PubChem CID 135051095) has the molecular formula C6H6NNaO2S2 and a molecular weight of 211.24 g/mol. Its IUPAC name is sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate.

Molecular Properties

Compound Namesodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
PubChem CID135051095
Molecular FormulaC6H6NNaO2S2
Molecular Weight211.24 g/mol
Exact Mass210.97
IUPAC Namesodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
SMILESCOC(=O)/C(C#N)=C(/[S-])SC.[Na+]
InChIInChI=1S/C6H7NO2S2.Na/c1-9-5(8)4(3-7)6(10)11-2;/h10H,1-2H3;/q;+1/p-1/b6-4-;
InChIKeyKDJMVIAGQPFWPI-YHSAGPEESA-M
XLogP-2.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate 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

sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 11522314
methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
CID 134112818
methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate
CID 5325210
methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
CID 134369183
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140327
sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate
CID 55267215
methyl 2-cyano-3-(dimethylamino)but-2-enoate
CID 123934872
methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate
CID 10332366
methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate
CID 3518283
methyl (Z)-2-cyano-3-(dimethylamino)-3-(methylamino)prop-2-enoate
CID 12510909
methyl 4-amino-2-cyano-3-methylpent-2-enoate
CID 173446909

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The IUPAC name of sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate (CID 135051095) is sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate.
What is the SMILES notation for sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The canonical SMILES for sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate is COC(=O)/C(C#N)=C(/[S-])SC.[Na+].
What is the InChIKey of sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The InChIKey is KDJMVIAGQPFWPI-YHSAGPEESA-M. The full InChI is InChI=1S/C6H7NO2S2.Na/c1-9-5(8)4(3-7)6(10)11-2;/h10H,1-2H3;/q;+1/p-1/b6-4-;.
What are the key properties of sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate has a molecular weight of 211.24 g/mol, XLogP of -2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate is sourced from PubChem (CID 135051095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).