sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride

C24H43Cl4N2NaO3S4 — CID 159698942

IUPACsodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride
SMILESCCC(C)(SC(=S)N1CCCCCC1)C(=O)O.CCC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCCCCC1.[Na+]
InChIInChI=1S/C12H21NO2S2.C7H13NS2.C4H8O.CHCl3.ClH.Na/c1-3-12(2,10(14)15)17-11(16)13-8-6-4-5-7-9-13;9-7(10)8-5-3-1-2-4-6-8;1-3-4(2)5;2-1(3)4;;/h3-9H2,1-2H3,(H,14,15);1-6H2,(H,9,10);3H2,1-2H3;1H;1H;/q;;;;;+1/p-1
InChIKeyWRBSTYOKEFMPQE-UHFFFAOYSA-M
MW700.69 g/mol
LogP5.23
Rot. Bonds4

About sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride

sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride (PubChem CID 159698942) has the molecular formula C24H43Cl4N2NaO3S4 and a molecular weight of 700.69 g/mol. Its IUPAC name is sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride.

Molecular Properties

Compound Namesodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride
PubChem CID159698942
Molecular FormulaC24H43Cl4N2NaO3S4
Molecular Weight700.69 g/mol
Exact Mass698.08
IUPAC Namesodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride
SMILESCCC(C)(SC(=S)N1CCCCCC1)C(=O)O.CCC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCCCCC1.[Na+]
InChIInChI=1S/C12H21NO2S2.C7H13NS2.C4H8O.CHCl3.ClH.Na/c1-3-12(2,10(14)15)17-11(16)13-8-6-4-5-7-9-13;9-7(10)8-5-3-1-2-4-6-8;1-3-4(2)5;2-1(3)4;;/h3-9H2,1-2H3,(H,14,15);1-6H2,(H,9,10);3H2,1-2H3;1H;1H;/q;;;;;+1/p-1
InChIKeyWRBSTYOKEFMPQE-UHFFFAOYSA-M
XLogP5.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.69
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride
CID 159417193
2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
CID 58846476
sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride
CID 160985012
cadmium(2+);bis(piperidine-1-carbodithioate)
CID 4196090
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801
2-(azepane-1-carbonylamino)-2-methylbutanoic acid
CID 79793590
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
ethyl pyrrolidine-1-carbodithioate
CID 14287987
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
acetamido piperidine-1-carbodithioate
CID 15152681
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
butan-2-one;cyclohexane;propane
CID 90815721

Frequently Asked Questions

What is the IUPAC name of sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride?
The IUPAC name of sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride (CID 159698942) is sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride.
What is the SMILES notation for sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride?
The canonical SMILES for sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride is CCC(C)(SC(=S)N1CCCCCC1)C(=O)O.CCC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCCCCC1.[Na+].
What is the InChIKey of sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride?
The InChIKey is WRBSTYOKEFMPQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO2S2.C7H13NS2.C4H8O.CHCl3.ClH.Na/c1-3-12(2,10(14)15)17-11(16)13-8-6-4-5-7-9-13;9-7(10)8-5-3-1-2-4-6-8;1-3-4(2)5;2-1(3)4;;/h3-9H2,1-2H3,(H,14,15);1-6H2,(H,9,10);3H2,1-2H3;1H;1H;/q;;;;;+1/p-1.
What are the key properties of sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride?
sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride has a molecular weight of 700.69 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride is sourced from PubChem (CID 159698942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).