2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate

C7H13NOS3 — CID 122384090

IUPAC2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate
SMILESOCCSSC(=S)N1CCCC1
InChIInChI=1S/C7H13NOS3/c9-5-6-11-12-7(10)8-3-1-2-4-8/h9H,1-6H2
InChIKeyQNDBMHUQDUBUPK-UHFFFAOYSA-N
MW223.39 g/mol
LogP1.74
Rot. Bonds3

About 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate

2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate (PubChem CID 122384090) has the molecular formula C7H13NOS3 and a molecular weight of 223.39 g/mol. Its IUPAC name is 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate
PubChem CID122384090
Molecular FormulaC7H13NOS3
Molecular Weight223.39 g/mol
Exact Mass223.02
IUPAC Name2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate
SMILESOCCSSC(=S)N1CCCC1
InChIInChI=1S/C7H13NOS3/c9-5-6-11-12-7(10)8-3-1-2-4-8/h9H,1-6H2
InChIKeyQNDBMHUQDUBUPK-UHFFFAOYSA-N
XLogP1.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate
CID 54460594
[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate
CID 87611237
carbamothioylsulfanyl pyrrolidine-1-carbodithioate
CID 10376943
4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate
CID 54116361
ethyl pyrrolidine-1-carbodithioate
CID 14287987
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801
2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate
CID 134988353
[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate
CID 54513679
2-hydroxyethyl 4-methylpiperazine-1-carbodithioate
CID 10680470
cyanomethyl piperidine-1-carbodithioate
CID 14788666
CID 140773790
CID 140773790
2,3-dihydroxypropyl azepane-1-carbodithioate
CID 134066368

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate?
The IUPAC name of 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate (CID 122384090) is 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate is OCCSSC(=S)N1CCCC1.
What is the InChIKey of 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate?
The InChIKey is QNDBMHUQDUBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS3/c9-5-6-11-12-7(10)8-3-1-2-4-8/h9H,1-6H2.
What are the key properties of 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate?
2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate has a molecular weight of 223.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 122384090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).