3-oxobutan-2-yl piperidine-1-carbodithioate

C10H17NOS2 — CID 12710053

IUPAC3-oxobutan-2-yl piperidine-1-carbodithioate
SMILESCC(=O)C(C)SC(=S)N1CCCCC1
InChIInChI=1S/C10H17NOS2/c1-8(12)9(2)14-10(13)11-6-4-3-5-7-11/h9H,3-7H2,1-2H3
InChIKeyHZUBLKDTRSXBAP-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.47
Rot. Bonds2

About 3-oxobutan-2-yl piperidine-1-carbodithioate

3-oxobutan-2-yl piperidine-1-carbodithioate (PubChem CID 12710053) has the molecular formula C10H17NOS2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 3-oxobutan-2-yl piperidine-1-carbodithioate.

Molecular Properties

Compound Name3-oxobutan-2-yl piperidine-1-carbodithioate
PubChem CID12710053
Molecular FormulaC10H17NOS2
Molecular Weight231.39 g/mol
Exact Mass231.08
IUPAC Name3-oxobutan-2-yl piperidine-1-carbodithioate
SMILESCC(=O)C(C)SC(=S)N1CCCCC1
InChIInChI=1S/C10H17NOS2/c1-8(12)9(2)14-10(13)11-6-4-3-5-7-11/h9H,3-7H2,1-2H3
InChIKeyHZUBLKDTRSXBAP-UHFFFAOYSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-oxobutan-2-yl piperidine-1-carbodithioate?
The IUPAC name of 3-oxobutan-2-yl piperidine-1-carbodithioate (CID 12710053) is 3-oxobutan-2-yl piperidine-1-carbodithioate.
What is the SMILES notation for 3-oxobutan-2-yl piperidine-1-carbodithioate?
The canonical SMILES for 3-oxobutan-2-yl piperidine-1-carbodithioate is CC(=O)C(C)SC(=S)N1CCCCC1.
What is the InChIKey of 3-oxobutan-2-yl piperidine-1-carbodithioate?
The InChIKey is HZUBLKDTRSXBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS2/c1-8(12)9(2)14-10(13)11-6-4-3-5-7-11/h9H,3-7H2,1-2H3.
What are the key properties of 3-oxobutan-2-yl piperidine-1-carbodithioate?
3-oxobutan-2-yl piperidine-1-carbodithioate has a molecular weight of 231.39 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl piperidine-1-carbodithioate is sourced from PubChem (CID 12710053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).