sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate

C11H8N3NaO2S2 — CID 135050883

IUPACsodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate
SMILESCc1ccc(S(=O)(=O)NC([S-])=C(C#N)C#N)cc1.[Na+]
InChIInChI=1S/C11H9N3O2S2.Na/c1-8-2-4-10(5-3-8)18(15,16)14-11(17)9(6-12)7-13;/h2-5,14,17H,1H3;/q;+1/p-1
InChIKeyDMDYBIMXMRPEBI-UHFFFAOYSA-M
MW301.33 g/mol
LogP-1.92
Rot. Bonds3

About sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate

sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate (PubChem CID 135050883) has the molecular formula C11H8N3NaO2S2 and a molecular weight of 301.33 g/mol. Its IUPAC name is sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate.

Molecular Properties

Compound Namesodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate
PubChem CID135050883
Molecular FormulaC11H8N3NaO2S2
Molecular Weight301.33 g/mol
Exact Mass301.00
IUPAC Namesodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate
SMILESCc1ccc(S(=O)(=O)NC([S-])=C(C#N)C#N)cc1.[Na+]
InChIInChI=1S/C11H9N3O2S2.Na/c1-8-2-4-10(5-3-8)18(15,16)14-11(17)9(6-12)7-13;/h2-5,14,17H,1H3;/q;+1/p-1
InChIKeyDMDYBIMXMRPEBI-UHFFFAOYSA-M
XLogP-1.92
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
(4-methylphenyl)sulfonylurea;urea
CID 160676948
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea
CID 11044948
1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
CID 135050887
1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 11067107
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028

Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate?
The IUPAC name of sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate (CID 135050883) is sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate.
What is the SMILES notation for sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate?
The canonical SMILES for sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate is Cc1ccc(S(=O)(=O)NC([S-])=C(C#N)C#N)cc1.[Na+].
What is the InChIKey of sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate?
The InChIKey is DMDYBIMXMRPEBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9N3O2S2.Na/c1-8-2-4-10(5-3-8)18(15,16)14-11(17)9(6-12)7-13;/h2-5,14,17H,1H3;/q;+1/p-1.
What are the key properties of sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate?
sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate has a molecular weight of 301.33 g/mol, XLogP of -1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate is sourced from PubChem (CID 135050883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).