tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide

C26H30BrK3O7S9 — CID 157413920

IUPACtripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide
SMILESBrCc1ccccc1.O=C(O)CCS.O=C(O)CCSC(=S)SCc1ccccc1.O=C([O-])CCSC(=S)[S-].S=C=S.[K+].[K+].[K+].[OH-]
InChIInChI=1S/C11H12O2S3.C7H7Br.C4H6O2S3.C3H6O2S.CS2.3K.H2O/c12-10(13)6-7-15-11(14)16-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;5-3(6)1-2-9-4(7)8;4-3(5)1-2-6;2-1-3;;;;/h1-5H,6-8H2,(H,12,13);1-5H,6H2;1-2H2,(H,5,6)(H,7,8);6H,1-2H2,(H,4,5);;;;;1H2/q;;;;;3*+1;/p-3
InChIKeyBOPONHXJPLIGPX-UHFFFAOYSA-K
MW940.32 g/mol
LogP-2.07
Rot. Bonds11

About tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide

tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide (PubChem CID 157413920) has the molecular formula C26H30BrK3O7S9 and a molecular weight of 940.32 g/mol. Its IUPAC name is tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide.

Molecular Properties

Compound Nametripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide
PubChem CID157413920
Molecular FormulaC26H30BrK3O7S9
Molecular Weight940.32 g/mol
Exact Mass937.76
IUPAC Nametripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide
SMILESBrCc1ccccc1.O=C(O)CCS.O=C(O)CCSC(=S)SCc1ccccc1.O=C([O-])CCSC(=S)[S-].S=C=S.[K+].[K+].[K+].[OH-]
InChIInChI=1S/C11H12O2S3.C7H7Br.C4H6O2S3.C3H6O2S.CS2.3K.H2O/c12-10(13)6-7-15-11(14)16-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;5-3(6)1-2-9-4(7)8;4-3(5)1-2-6;2-1-3;;;;/h1-5H,6-8H2,(H,12,13);1-5H,6H2;1-2H2,(H,5,6)(H,7,8);6H,1-2H2,(H,4,5);;;;;1H2/q;;;;;3*+1;/p-3
InChIKeyBOPONHXJPLIGPX-UHFFFAOYSA-K
XLogP-2.07
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.32
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-benzylsulfanylcarbothioylsulfanylbutan-2-one
CID 102293756
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
disodium;3-sulfanylpropanoic acid;carbonate
CID 174941385
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
bromomethylbenzene;isocyanic acid
CID 87285405
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide
CID 24740923
4-benzylsulfanylbutanoic acid
CID 22388924
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
(Z)-2-benzylsulfanylbut-2-enedioate
CID 135070661
S-benzyl N-(oxomethylidene)carbamothioate
CID 12673105
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
CID 11289291

Frequently Asked Questions

What is the IUPAC name of tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide?
The IUPAC name of tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide (CID 157413920) is tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide.
What is the SMILES notation for tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide?
The canonical SMILES for tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide is BrCc1ccccc1.O=C(O)CCS.O=C(O)CCSC(=S)SCc1ccccc1.O=C([O-])CCSC(=S)[S-].S=C=S.[K+].[K+].[K+].[OH-].
What is the InChIKey of tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide?
The InChIKey is BOPONHXJPLIGPX-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H12O2S3.C7H7Br.C4H6O2S3.C3H6O2S.CS2.3K.H2O/c12-10(13)6-7-15-11(14)16-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;5-3(6)1-2-9-4(7)8;4-3(5)1-2-6;2-1-3;;;;/h1-5H,6-8H2,(H,12,13);1-5H,6H2;1-2H2,(H,5,6)(H,7,8);6H,1-2H2,(H,4,5);;;;;1H2/q;;;;;3*+1;/p-3.
What are the key properties of tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide?
tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide has a molecular weight of 940.32 g/mol, XLogP of -2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide is sourced from PubChem (CID 157413920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).