ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate

C12H21NO2S2 — CID 134064313

IUPACethyl 3-(azepane-1-carbothioylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(=S)N1CCCCCC1
InChIInChI=1S/C12H21NO2S2/c1-2-15-11(14)7-10-17-12(16)13-8-5-3-4-6-9-13/h2-10H2,1H3
InChIKeyDLDPZTDCUGSSPZ-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.83
Rot. Bonds4

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

ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate (PubChem CID 134064313) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(azepane-1-carbothioylsulfanyl)propanoate
PubChem CID134064313
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Nameethyl 3-(azepane-1-carbothioylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(=S)N1CCCCCC1
InChIInChI=1S/C12H21NO2S2/c1-2-15-11(14)7-10-17-12(16)13-8-5-3-4-6-9-13/h2-10H2,1H3
InChIKeyDLDPZTDCUGSSPZ-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
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 ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate?
The IUPAC name of ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate (CID 134064313) is ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate is CCOC(=O)CCSC(=S)N1CCCCCC1.
What is the InChIKey of ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate?
The InChIKey is DLDPZTDCUGSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-2-15-11(14)7-10-17-12(16)13-8-5-3-4-6-9-13/h2-10H2,1H3.
What are the key properties of ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate?
ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate has a molecular weight of 275.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 134064313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).