2,3-dihydroxypropyl azepane-1-carbodithioate

C10H19NO2S2 — CID 134066368

IUPAC2,3-dihydroxypropyl azepane-1-carbodithioate
SMILESOCC(O)CSC(=S)N1CCCCCC1
InChIInChI=1S/C10H19NO2S2/c12-7-9(13)8-15-10(14)11-5-3-1-2-4-6-11/h9,12-13H,1-8H2
InChIKeyKTCKTDGWBDYWNX-UHFFFAOYSA-N
MW249.40 g/mol
LogP1.23
Rot. Bonds3

About 2,3-dihydroxypropyl azepane-1-carbodithioate

2,3-dihydroxypropyl azepane-1-carbodithioate (PubChem CID 134066368) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2,3-dihydroxypropyl azepane-1-carbodithioate.

Molecular Properties

Compound Name2,3-dihydroxypropyl azepane-1-carbodithioate
PubChem CID134066368
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name2,3-dihydroxypropyl azepane-1-carbodithioate
SMILESOCC(O)CSC(=S)N1CCCCCC1
InChIInChI=1S/C10H19NO2S2/c12-7-9(13)8-15-10(14)11-5-3-1-2-4-6-11/h9,12-13H,1-8H2
InChIKeyKTCKTDGWBDYWNX-UHFFFAOYSA-N
XLogP1.23
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682454
ethyl pyrrolidine-1-carbodithioate
CID 14287987
cyanomethyl piperidine-1-carbodithioate
CID 14788666
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
CID 895934
CID 140773790
CID 140773790
[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate
CID 13095313
(2S)-3-piperidin-1-ylpropane-1,2-diol
CID 854495
2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate
CID 122384090
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
N-(2,3-dihydroxypropyl)piperidine-1-carboxamide
CID 79155189
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl azepane-1-carbodithioate?
The IUPAC name of 2,3-dihydroxypropyl azepane-1-carbodithioate (CID 134066368) is 2,3-dihydroxypropyl azepane-1-carbodithioate.
What is the SMILES notation for 2,3-dihydroxypropyl azepane-1-carbodithioate?
The canonical SMILES for 2,3-dihydroxypropyl azepane-1-carbodithioate is OCC(O)CSC(=S)N1CCCCCC1.
What is the InChIKey of 2,3-dihydroxypropyl azepane-1-carbodithioate?
The InChIKey is KTCKTDGWBDYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c12-7-9(13)8-15-10(14)11-5-3-1-2-4-6-11/h9,12-13H,1-8H2.
What are the key properties of 2,3-dihydroxypropyl azepane-1-carbodithioate?
2,3-dihydroxypropyl azepane-1-carbodithioate has a molecular weight of 249.40 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl azepane-1-carbodithioate is sourced from PubChem (CID 134066368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).