O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate

C9H15NO2S2 — CID 87954735

IUPACO-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate
SMILESCSC(=S)OC(C)C1CCCC(=O)N1
InChIInChI=1S/C9H15NO2S2/c1-6(12-9(13)14-2)7-4-3-5-8(11)10-7/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyDAHXRUITCVRRMT-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.71
Rot. Bonds2

About O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate

O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate (PubChem CID 87954735) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate
PubChem CID87954735
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC NameO-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate
SMILESCSC(=S)OC(C)C1CCCC(=O)N1
InChIInChI=1S/C9H15NO2S2/c1-6(12-9(13)14-2)7-4-3-5-8(11)10-7/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyDAHXRUITCVRRMT-UHFFFAOYSA-N
XLogP1.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.71
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 O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate?
The IUPAC name of O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate (CID 87954735) is O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate is CSC(=S)OC(C)C1CCCC(=O)N1.
What is the InChIKey of O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate?
The InChIKey is DAHXRUITCVRRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-6(12-9(13)14-2)7-4-3-5-8(11)10-7/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate?
O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate has a molecular weight of 233.36 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(6-oxopiperidin-2-yl)ethyl] methylsulfanylmethanethioate is sourced from PubChem (CID 87954735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).