ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate

C11H19NO2S2 — CID 15906003

IUPACethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(=S)N1CCCCC1
InChIInChI=1S/C11H19NO2S2/c1-2-14-10(13)6-9-16-11(15)12-7-4-3-5-8-12/h2-9H2,1H3
InChIKeySFCZDPLUMZUZRQ-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.44
Rot. Bonds4

About ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate

ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate (PubChem CID 15906003) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
PubChem CID15906003
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC Nameethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(=S)N1CCCCC1
InChIInChI=1S/C11H19NO2S2/c1-2-14-10(13)6-9-16-11(15)12-7-4-3-5-8-12/h2-9H2,1H3
InChIKeySFCZDPLUMZUZRQ-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-piperidin-1-yl-3-sulfanylidenepropanoate
CID 12716081
ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate
CID 111025670
(3-morpholin-4-yl-3-oxopropyl) pyrrolidine-1-carbodithioate
CID 7342265
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
CID 86228258
ethyl pyrrolidine-1-carbodithioate
CID 14287987
methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate
CID 3421253
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
ethyl azacycloundecane-1-carboxylate
CID 67670496
1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
CID 43355863
2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate
CID 118713542
(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate
CID 5138290
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate?
The IUPAC name of ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate (CID 15906003) is ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate is CCOC(=O)CCSC(=S)N1CCCCC1.
What is the InChIKey of ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate?
The InChIKey is SFCZDPLUMZUZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c1-2-14-10(13)6-9-16-11(15)12-7-4-3-5-8-12/h2-9H2,1H3.
What are the key properties of ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate?
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate has a molecular weight of 261.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 15906003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).