2,3-dihydroxypropyl piperidine-1-carbodithioate

C9H17NO2S2 — CID 53251699

IUPAC2,3-dihydroxypropyl piperidine-1-carbodithioate
SMILESOCC(O)CSC(=S)N1CCCCC1
InChIInChI=1S/C9H17NO2S2/c11-6-8(12)7-14-9(13)10-4-2-1-3-5-10/h8,11-12H,1-7H2
InChIKeyMGZXYIUGEZXUGH-UHFFFAOYSA-N
MW235.37 g/mol
LogP0.84
Rot. Bonds3

About 2,3-dihydroxypropyl piperidine-1-carbodithioate

2,3-dihydroxypropyl piperidine-1-carbodithioate (PubChem CID 53251699) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is 2,3-dihydroxypropyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name2,3-dihydroxypropyl piperidine-1-carbodithioate
PubChem CID53251699
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name2,3-dihydroxypropyl piperidine-1-carbodithioate
SMILESOCC(O)CSC(=S)N1CCCCC1
InChIInChI=1S/C9H17NO2S2/c11-6-8(12)7-14-9(13)10-4-2-1-3-5-10/h8,11-12H,1-7H2
InChIKeyMGZXYIUGEZXUGH-UHFFFAOYSA-N
XLogP0.84
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
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 2,3-dihydroxypropyl piperidine-1-carbodithioate?
The IUPAC name of 2,3-dihydroxypropyl piperidine-1-carbodithioate (CID 53251699) is 2,3-dihydroxypropyl piperidine-1-carbodithioate.
What is the SMILES notation for 2,3-dihydroxypropyl piperidine-1-carbodithioate?
The canonical SMILES for 2,3-dihydroxypropyl piperidine-1-carbodithioate is OCC(O)CSC(=S)N1CCCCC1.
What is the InChIKey of 2,3-dihydroxypropyl piperidine-1-carbodithioate?
The InChIKey is MGZXYIUGEZXUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c11-6-8(12)7-14-9(13)10-4-2-1-3-5-10/h8,11-12H,1-7H2.
What are the key properties of 2,3-dihydroxypropyl piperidine-1-carbodithioate?
2,3-dihydroxypropyl piperidine-1-carbodithioate has a molecular weight of 235.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl piperidine-1-carbodithioate is sourced from PubChem (CID 53251699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).