sodium;benzenecarbodithioate;hydrate

C7H7NaOS2 — CID 141096232

IUPACsodium;benzenecarbodithioate;hydrate
SMILESO.S=C([S-])c1ccccc1.[Na+]
InChIInChI=1S/C7H6S2.Na.H2O/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H,8,9);;1H2/q;+1;/p-1
InChIKeyYORKKVJSRPDIFH-UHFFFAOYSA-M
MW194.26 g/mol
LogP-1.91
Rot. Bonds1

About sodium;benzenecarbodithioate;hydrate

sodium;benzenecarbodithioate;hydrate (PubChem CID 141096232) has the molecular formula C7H7NaOS2 and a molecular weight of 194.26 g/mol. Its IUPAC name is sodium;benzenecarbodithioate;hydrate.

Molecular Properties

Compound Namesodium;benzenecarbodithioate;hydrate
PubChem CID141096232
Molecular FormulaC7H7NaOS2
Molecular Weight194.26 g/mol
Exact Mass193.98
IUPAC Namesodium;benzenecarbodithioate;hydrate
SMILESO.S=C([S-])c1ccccc1.[Na+]
InChIInChI=1S/C7H6S2.Na.H2O/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H,8,9);;1H2/q;+1;/p-1
InChIKeyYORKKVJSRPDIFH-UHFFFAOYSA-M
XLogP-1.91
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,2-diphenylethene-1,2-dithiolate
CID 102075609
sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate
CID 87734064
phenyl(sulfanylidene)methaneselenolate
CID 101182419
benzenecarbodithioic acid;methane
CID 174693239
benzenecarbodithioic acid;rhenium
CID 174694582
1,3-diphenylpropane-1,3-dithione
CID 23346868
CID 12505640
CID 12505640
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
O-sulfanyl benzenecarbothioate
CID 141463244
disodium;diphenylmethanone
CID 19380838
benzoic acid;trihydrate
CID 157398339
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127

Frequently Asked Questions

What is the IUPAC name of sodium;benzenecarbodithioate;hydrate?
The IUPAC name of sodium;benzenecarbodithioate;hydrate (CID 141096232) is sodium;benzenecarbodithioate;hydrate.
What is the SMILES notation for sodium;benzenecarbodithioate;hydrate?
The canonical SMILES for sodium;benzenecarbodithioate;hydrate is O.S=C([S-])c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenecarbodithioate;hydrate?
The InChIKey is YORKKVJSRPDIFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6S2.Na.H2O/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H,8,9);;1H2/q;+1;/p-1.
What are the key properties of sodium;benzenecarbodithioate;hydrate?
sodium;benzenecarbodithioate;hydrate has a molecular weight of 194.26 g/mol, XLogP of -1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenecarbodithioate;hydrate is sourced from PubChem (CID 141096232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).