sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride

C26H51Cl4N2NaO3S4 — CID 159941210

IUPACsodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride
SMILESCC(C)=O.CCCCN(CCCC)C(=S)SC(C)(C)C(=O)O.CCCCN(CCCC)C(=S)[S-].Cl.ClC(Cl)Cl.[Na+]
InChIInChI=1S/C13H25NO2S2.C9H19NS2.C3H6O.CHCl3.ClH.Na/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16;1-3-5-7-10(9(11)12)8-6-4-2;1-3(2)4;2-1(3)4;;/h5-10H2,1-4H3,(H,15,16);3-8H2,1-2H3,(H,11,12);1-2H3;1H;1H;/q;;;;;+1/p-1
InChIKeyYWYKFMMBJWBYLM-UHFFFAOYSA-M
MW732.77 g/mol
LogP6.50
Rot. Bonds14

About sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride

sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride (PubChem CID 159941210) has the molecular formula C26H51Cl4N2NaO3S4 and a molecular weight of 732.77 g/mol. Its IUPAC name is sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride.

Molecular Properties

Compound Namesodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride
PubChem CID159941210
Molecular FormulaC26H51Cl4N2NaO3S4
Molecular Weight732.77 g/mol
Exact Mass730.14
IUPAC Namesodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride
SMILESCC(C)=O.CCCCN(CCCC)C(=S)SC(C)(C)C(=O)O.CCCCN(CCCC)C(=S)[S-].Cl.ClC(Cl)Cl.[Na+]
InChIInChI=1S/C13H25NO2S2.C9H19NS2.C3H6O.CHCl3.ClH.Na/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16;1-3-5-7-10(9(11)12)8-6-4-2;1-3(2)4;2-1(3)4;;/h5-10H2,1-4H3,(H,15,16);3-8H2,1-2H3,(H,11,12);1-2H3;1H;1H;/q;;;;;+1/p-1
InChIKeyYWYKFMMBJWBYLM-UHFFFAOYSA-M
XLogP6.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 56.50
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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Frequently Asked Questions

What is the IUPAC name of sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride?
The IUPAC name of sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride (CID 159941210) is sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride.
What is the SMILES notation for sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride?
The canonical SMILES for sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride is CC(C)=O.CCCCN(CCCC)C(=S)SC(C)(C)C(=O)O.CCCCN(CCCC)C(=S)[S-].Cl.ClC(Cl)Cl.[Na+].
What is the InChIKey of sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride?
The InChIKey is YWYKFMMBJWBYLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25NO2S2.C9H19NS2.C3H6O.CHCl3.ClH.Na/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16;1-3-5-7-10(9(11)12)8-6-4-2;1-3(2)4;2-1(3)4;;/h5-10H2,1-4H3,(H,15,16);3-8H2,1-2H3,(H,11,12);1-2H3;1H;1H;/q;;;;;+1/p-1.
What are the key properties of sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride?
sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride has a molecular weight of 732.77 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride is sourced from PubChem (CID 159941210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).