propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate

C9H15NO2S — CID 139915541

IUPACpropan-2-yl 2-sulfanylidenepiperidine-3-carboxylate
SMILESCC(C)OC(=O)C1CCCNC1=S
InChIInChI=1S/C9H15NO2S/c1-6(2)12-9(11)7-4-3-5-10-8(7)13/h6-7H,3-5H2,1-2H3,(H,10,13)
InChIKeyQCUDCRRFPBKIRJ-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.26
Rot. Bonds2

About propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate

propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate (PubChem CID 139915541) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-sulfanylidenepiperidine-3-carboxylate
PubChem CID139915541
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namepropan-2-yl 2-sulfanylidenepiperidine-3-carboxylate
SMILESCC(C)OC(=O)C1CCCNC1=S
InChIInChI=1S/C9H15NO2S/c1-6(2)12-9(11)7-4-3-5-10-8(7)13/h6-7H,3-5H2,1-2H3,(H,10,13)
InChIKeyQCUDCRRFPBKIRJ-UHFFFAOYSA-N
XLogP1.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate?
The IUPAC name of propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate (CID 139915541) is propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate is CC(C)OC(=O)C1CCCNC1=S.
What is the InChIKey of propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate?
The InChIKey is QCUDCRRFPBKIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-6(2)12-9(11)7-4-3-5-10-8(7)13/h6-7H,3-5H2,1-2H3,(H,10,13).
What are the key properties of propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate?
propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate has a molecular weight of 201.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate is sourced from PubChem (CID 139915541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).