2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid

C10H17NO2S2 — CID 59594991

IUPAC2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid
SMILESCC(C)(SC(=S)N1CCCCC1)C(=O)O
InChIInChI=1S/C10H17NO2S2/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11/h3-7H2,1-2H3,(H,12,13)
InChIKeyRKJTWWJLBGUKEC-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.35
Rot. Bonds2

About 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid

2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid (PubChem CID 59594991) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid
PubChem CID59594991
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid
SMILESCC(C)(SC(=S)N1CCCCC1)C(=O)O
InChIInChI=1S/C10H17NO2S2/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11/h3-7H2,1-2H3,(H,12,13)
InChIKeyRKJTWWJLBGUKEC-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Azepane-1-carbothioylsulfanyl)-2-methyl-propionic acid
CID 3113818
(Piperidine-1-carbothioylsulfanyl)-acetic acid
CID 765738
2-(4-methylpiperidine-1-carbothioyl)sulfanylacetic Acid
CID 2560525
2-((3-Methylpiperidine-1-carbonothioyl)thio)acetic acid
CID 4962040
Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-
CID 3021749
2-(Piperidine-1-carbothioylsulfanyl)propanoic acid
CID 12816097
2-[(1-Azocanylcarbothioyl)thio]-2-methylpropanoic acid
CID 5144389
2-[(Diethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 24906037
2-Methyl-2-(piperidine-1-carbothioylsulfanyl)butanoic acid
CID 57588998
2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072
2,4-Dimethyl-2-[(piperidine-1-carbothioyl)sulfanyl]pentanoic acid
CID 71417504
Cyclohexane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
CID 159446444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid (CID 59594991) is 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid is CC(C)(SC(=S)N1CCCCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid?
The InChIKey is RKJTWWJLBGUKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2/c1-10(2,8(12)13)15-9(14)11-6-4-3-5-7-11/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid?
2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid has a molecular weight of 247.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid is sourced from PubChem (CID 59594991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).