2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride

C11H24ClNO3S2 — CID 158838152

IUPAC2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
SMILESC.CC(C)=O.CN(C)C(=S)SC(C)(C)C(=O)O.Cl
InChIInChI=1S/C7H13NO2S2.C3H6O.CH4.ClH/c1-7(2,5(9)10)12-6(11)8(3)4;1-3(2)4;;/h1-4H3,(H,9,10);1-2H3;1H4;1H
InChIKeyAERYLRIOSVJGGZ-UHFFFAOYSA-N
MW317.90 g/mol
LogP3.08
Rot. Bonds2

About 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride

2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride (PubChem CID 158838152) has the molecular formula C11H24ClNO3S2 and a molecular weight of 317.90 g/mol. Its IUPAC name is 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride.

Molecular Properties

Compound Name2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
PubChem CID158838152
Molecular FormulaC11H24ClNO3S2
Molecular Weight317.90 g/mol
Exact Mass317.09
IUPAC Name2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
SMILESC.CC(C)=O.CN(C)C(=S)SC(C)(C)C(=O)O.Cl
InChIInChI=1S/C7H13NO2S2.C3H6O.CH4.ClH/c1-7(2,5(9)10)12-6(11)8(3)4;1-3(2)4;;/h1-4H3,(H,9,10);1-2H3;1H4;1H
InChIKeyAERYLRIOSVJGGZ-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.90
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride?
The IUPAC name of 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride (CID 158838152) is 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride.
What is the SMILES notation for 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride?
The canonical SMILES for 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride is C.CC(C)=O.CN(C)C(=S)SC(C)(C)C(=O)O.Cl.
What is the InChIKey of 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride?
The InChIKey is AERYLRIOSVJGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2.C3H6O.CH4.ClH/c1-7(2,5(9)10)12-6(11)8(3)4;1-3(2)4;;/h1-4H3,(H,9,10);1-2H3;1H4;1H.
What are the key properties of 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride?
2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride has a molecular weight of 317.90 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride is sourced from PubChem (CID 158838152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).