sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride

C24H51Cl4N2NaO3S4 — CID 159417193

IUPACsodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride
SMILESC.C.C.C.CC(C)(SC(=S)N1CCCCC1)C(=O)O.CC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCCCC1.[Na+]
InChIInChI=1S/C10H17NO2S2.C6H11NS2.C3H6O.CHCl3.4CH4.ClH.Na/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11;8-6(9)7-4-2-1-3-5-7;1-3(2)4;2-1(3)4;;;;;;/h3-7H2,1-2H3,(H,12,13);1-5H2,(H,8,9);1-2H3;1H;4*1H4;1H;/q;;;;;;;;;+1/p-1
InChIKeyLDAWHTYHCTXMPL-UHFFFAOYSA-M
MW708.75 g/mol
LogP6.21
Rot. Bonds2

About sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride

sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride (PubChem CID 159417193) has the molecular formula C24H51Cl4N2NaO3S4 and a molecular weight of 708.75 g/mol. Its IUPAC name is sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride.

Molecular Properties

Compound Namesodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride
PubChem CID159417193
Molecular FormulaC24H51Cl4N2NaO3S4
Molecular Weight708.75 g/mol
Exact Mass706.14
IUPAC Namesodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride
SMILESC.C.C.C.CC(C)(SC(=S)N1CCCCC1)C(=O)O.CC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCCCC1.[Na+]
InChIInChI=1S/C10H17NO2S2.C6H11NS2.C3H6O.CHCl3.4CH4.ClH.Na/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11;8-6(9)7-4-2-1-3-5-7;1-3(2)4;2-1(3)4;;;;;;/h3-7H2,1-2H3,(H,12,13);1-5H2,(H,8,9);1-2H3;1H;4*1H4;1H;/q;;;;;;;;;+1/p-1
InChIKeyLDAWHTYHCTXMPL-UHFFFAOYSA-M
XLogP6.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 56.21
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'}

Analyze sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride?
The IUPAC name of sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride (CID 159417193) is sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride.
What is the SMILES notation for sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride?
The canonical SMILES for sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride is C.C.C.C.CC(C)(SC(=S)N1CCCCC1)C(=O)O.CC(C)=O.Cl.ClC(Cl)Cl.S=C([S-])N1CCCCC1.[Na+].
What is the InChIKey of sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride?
The InChIKey is LDAWHTYHCTXMPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17NO2S2.C6H11NS2.C3H6O.CHCl3.4CH4.ClH.Na/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11;8-6(9)7-4-2-1-3-5-7;1-3(2)4;2-1(3)4;;;;;;/h3-7H2,1-2H3,(H,12,13);1-5H2,(H,8,9);1-2H3;1H;4*1H4;1H;/q;;;;;;;;;+1/p-1.
What are the key properties of sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride?
sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride has a molecular weight of 708.75 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride is sourced from PubChem (CID 159417193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).