tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate

C13H23NO2S2 — CID 71677639

IUPACtert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSC(=S)N1CCCCCC1
InChIInChI=1S/C13H23NO2S2/c1-13(2,3)16-11(15)10-18-12(17)14-8-6-4-5-7-9-14/h4-10H2,1-3H3
InChIKeyALKACMRWYMHQOB-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate

tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate (PubChem CID 71677639) has the molecular formula C13H23NO2S2 and a molecular weight of 289.47 g/mol. Its IUPAC name is tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
PubChem CID71677639
Molecular FormulaC13H23NO2S2
Molecular Weight289.47 g/mol
Exact Mass289.12
IUPAC Nametert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSC(=S)N1CCCCCC1
InChIInChI=1S/C13H23NO2S2/c1-13(2,3)16-11(15)10-18-12(17)14-8-6-4-5-7-9-14/h4-10H2,1-3H3
InChIKeyALKACMRWYMHQOB-UHFFFAOYSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.22
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

tert-butyl 4-prop-2-ynylsulfanylcarbothioylpiperazine-1-carboxylate
CID 71652823
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
ethyl pyrrolidine-1-carbodithioate
CID 14287987
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606007
tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide
CID 111816215
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
tert-butyl 3-(piperidine-1-carbonylperoxy)propanoate
CID 170760426
tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
CID 116687313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate?
The IUPAC name of tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate (CID 71677639) is tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate is CC(C)(C)OC(=O)CSC(=S)N1CCCCCC1.
What is the InChIKey of tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate?
The InChIKey is ALKACMRWYMHQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S2/c1-13(2,3)16-11(15)10-18-12(17)14-8-6-4-5-7-9-14/h4-10H2,1-3H3.
What are the key properties of tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate?
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate has a molecular weight of 289.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 71677639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).