cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride

C19H36ClNO3S2 — CID 159446444

IUPACcyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
SMILESC1CCCCC1.CC(C)(SC(=S)N1CCCCC1)C(=O)O.CC(C)=O.Cl
InChIInChI=1S/C10H17NO2S2.C6H12.C3H6O.ClH/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11;1-2-4-6-5-3-1;1-3(2)4;/h3-7H2,1-2H3,(H,12,13);1-6H2;1-2H3;1H
InChIKeyNGEJZRFIFKXVGH-UHFFFAOYSA-N
MW426.09 g/mol
LogP5.71
Rot. Bonds2

About cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride

cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride (PubChem CID 159446444) has the molecular formula C19H36ClNO3S2 and a molecular weight of 426.09 g/mol. Its IUPAC name is cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride.

Molecular Properties

Compound Namecyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
PubChem CID159446444
Molecular FormulaC19H36ClNO3S2
Molecular Weight426.09 g/mol
Exact Mass425.18
IUPAC Namecyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
SMILESC1CCCCC1.CC(C)(SC(=S)N1CCCCC1)C(=O)O.CC(C)=O.Cl
InChIInChI=1S/C10H17NO2S2.C6H12.C3H6O.ClH/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11;1-2-4-6-5-3-1;1-3(2)4;/h3-7H2,1-2H3,(H,12,13);1-6H2;1-2H3;1H
InChIKeyNGEJZRFIFKXVGH-UHFFFAOYSA-N
XLogP5.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.09
LogP ≤ 55.71
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 cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride?
The IUPAC name of cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride (CID 159446444) is cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride.
What is the SMILES notation for cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride?
The canonical SMILES for cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride is C1CCCCC1.CC(C)(SC(=S)N1CCCCC1)C(=O)O.CC(C)=O.Cl.
What is the InChIKey of cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride?
The InChIKey is NGEJZRFIFKXVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2.C6H12.C3H6O.ClH/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11;1-2-4-6-5-3-1;1-3(2)4;/h3-7H2,1-2H3,(H,12,13);1-6H2;1-2H3;1H.
What are the key properties of cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride?
cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride has a molecular weight of 426.09 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride is sourced from PubChem (CID 159446444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).