2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate

C12H24NO4PS2 — CID 118713542

IUPAC2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate
SMILESCCCOP(=O)(O)OCCSC(=S)N1CCCCCC1
InChIInChI=1S/C12H24NO4PS2/c1-2-9-16-18(14,15)17-10-11-20-12(19)13-7-5-3-4-6-8-13/h2-11H2,1H3,(H,14,15)
InChIKeyRQSWWMFDZGEHEU-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.42
Rot. Bonds7

About 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate

2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate (PubChem CID 118713542) has the molecular formula C12H24NO4PS2 and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate.

Molecular Properties

Compound Name2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate
PubChem CID118713542
Molecular FormulaC12H24NO4PS2
Molecular Weight341.44 g/mol
Exact Mass341.09
IUPAC Name2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate
SMILESCCCOP(=O)(O)OCCSC(=S)N1CCCCCC1
InChIInChI=1S/C12H24NO4PS2/c1-2-9-16-18(14,15)17-10-11-20-12(19)13-7-5-3-4-6-8-13/h2-11H2,1H3,(H,14,15)
InChIKeyRQSWWMFDZGEHEU-UHFFFAOYSA-N
XLogP3.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl pyrrolidine-1-carbodithioate
CID 14287987
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
1-dipropoxyphosphorylpiperidine
CID 3767589
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
CID 23641768
propyl azepane-1-carboxylate
CID 91585333
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
decyl propyl hydrogen phosphate
CID 87587050
cyanomethyl piperidine-1-carbodithioate
CID 14788666
2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
CID 78765926
(3-morpholin-4-yl-3-oxopropyl) pyrrolidine-1-carbodithioate
CID 7342265

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate?
The IUPAC name of 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate (CID 118713542) is 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate.
What is the SMILES notation for 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate?
The canonical SMILES for 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate is CCCOP(=O)(O)OCCSC(=S)N1CCCCCC1.
What is the InChIKey of 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate?
The InChIKey is RQSWWMFDZGEHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO4PS2/c1-2-9-16-18(14,15)17-10-11-20-12(19)13-7-5-3-4-6-8-13/h2-11H2,1H3,(H,14,15).
What are the key properties of 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate?
2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate has a molecular weight of 341.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate is sourced from PubChem (CID 118713542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).