sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate

C8H5Cl2NaO2S — CID 86746839

IUPACsodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate
SMILESO=C([O-])C(S)c1cc(Cl)ccc1Cl.[Na+]
InChIInChI=1S/C8H6Cl2O2S.Na/c9-4-1-2-6(10)5(3-4)7(13)8(11)12;/h1-3,7,13H,(H,11,12);/q;+1/p-1
InChIKeyIXTFOKIDAMAJRQ-UHFFFAOYSA-M
MW259.09 g/mol
LogP-1.28
Rot. Bonds2

About sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate

sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate (PubChem CID 86746839) has the molecular formula C8H5Cl2NaO2S and a molecular weight of 259.09 g/mol. Its IUPAC name is sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate.

Molecular Properties

Compound Namesodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate
PubChem CID86746839
Molecular FormulaC8H5Cl2NaO2S
Molecular Weight259.09 g/mol
Exact Mass257.93
IUPAC Namesodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate
SMILESO=C([O-])C(S)c1cc(Cl)ccc1Cl.[Na+]
InChIInChI=1S/C8H6Cl2O2S.Na/c9-4-1-2-6(10)5(3-4)7(13)8(11)12;/h1-3,7,13H,(H,11,12);/q;+1/p-1
InChIKeyIXTFOKIDAMAJRQ-UHFFFAOYSA-M
XLogP-1.28
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(2,5-dichlorophenyl)acetic acid;hydrochloride
CID 162344521
2-(2,5-dichlorophenyl)propanoyl chloride
CID 117047606
2,2-dichloro-1-(2,5-dichlorophenyl)ethanol
CID 70495317
2-(2,4-dichlorophenyl)-2-sulfanylacetohydrazide
CID 88844982
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
2-amino-1-(2,5-dichlorophenyl)ethanol
CID 18628108
sodium (2R)-2-(2-chlorophenyl)-2-hydroxyacetate
CID 141394599
3-cyano-3-(2,5-dichlorophenyl)propanoic acid
CID 82294017
5-amino-5-(2,5-dichlorophenyl)pentanoic acid
CID 43344691
ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
CID 55195804
1,4-dichloro-2-[chloro-(2,4-dichlorophenyl)methyl]benzene
CID 63436201
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-ol
CID 80502462

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate?
The IUPAC name of sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate (CID 86746839) is sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate.
What is the SMILES notation for sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate?
The canonical SMILES for sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate is O=C([O-])C(S)c1cc(Cl)ccc1Cl.[Na+].
What is the InChIKey of sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate?
The InChIKey is IXTFOKIDAMAJRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Cl2O2S.Na/c9-4-1-2-6(10)5(3-4)7(13)8(11)12;/h1-3,7,13H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate?
sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate has a molecular weight of 259.09 g/mol, XLogP of -1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,5-dichlorophenyl)-2-sulfanylacetate is sourced from PubChem (CID 86746839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).