pyrrolidine-1-carbodithioate;pyrrolidin-1-ium

C9H18N2S2 — CID 71677616

IUPACpyrrolidine-1-carbodithioate;pyrrolidin-1-ium
SMILESC1CC[NH2+]C1.S=C([S-])N1CCCC1
InChIInChI=1S/C5H9NS2.C4H9N/c7-5(8)6-3-1-2-4-6;1-2-4-5-3-1/h1-4H2,(H,7,8);5H,1-4H2
InChIKeyFZIPKYLCJDUBKI-UHFFFAOYSA-N
MW218.39 g/mol
LogP0.26
Rot. Bonds

About pyrrolidine-1-carbodithioate;pyrrolidin-1-ium

pyrrolidine-1-carbodithioate;pyrrolidin-1-ium (PubChem CID 71677616) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is pyrrolidine-1-carbodithioate;pyrrolidin-1-ium.

Molecular Properties

Compound Namepyrrolidine-1-carbodithioate;pyrrolidin-1-ium
PubChem CID71677616
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Namepyrrolidine-1-carbodithioate;pyrrolidin-1-ium
SMILESC1CC[NH2+]C1.S=C([S-])N1CCCC1
InChIInChI=1S/C5H9NS2.C4H9N/c7-5(8)6-3-1-2-4-6;1-2-4-5-3-1/h1-4H2,(H,7,8);5H,1-4H2
InChIKeyFZIPKYLCJDUBKI-UHFFFAOYSA-N
XLogP0.26
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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CID 4196090
4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol
CID 71677623
sodium piperazine-1-carbodithioate
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1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
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methylbenzene;bis(piperidine-1-carbodithioate);tin(4+)
CID 54725616
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CID 58922103
4-methylpiperazin-4-ium-1-carbodithioate
CID 6983960
[iodo(pyrrolidine-1-carbothioylsulfanyl)bismuthanyl] pyrrolidine-1-carbodithioate
CID 6329119
sodium pyrrolidine-1-carbodithioic acid
CID 54605882
sodium 4-butylpiperazine-1-carbodithioate
CID 23665028
piperidin-1-ium;bis(rubidium(1+))
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sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
CID 87287028

Frequently Asked Questions

What is the IUPAC name of pyrrolidine-1-carbodithioate;pyrrolidin-1-ium?
The IUPAC name of pyrrolidine-1-carbodithioate;pyrrolidin-1-ium (CID 71677616) is pyrrolidine-1-carbodithioate;pyrrolidin-1-ium.
What is the SMILES notation for pyrrolidine-1-carbodithioate;pyrrolidin-1-ium?
The canonical SMILES for pyrrolidine-1-carbodithioate;pyrrolidin-1-ium is C1CC[NH2+]C1.S=C([S-])N1CCCC1.
What is the InChIKey of pyrrolidine-1-carbodithioate;pyrrolidin-1-ium?
The InChIKey is FZIPKYLCJDUBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS2.C4H9N/c7-5(8)6-3-1-2-4-6;1-2-4-5-3-1/h1-4H2,(H,7,8);5H,1-4H2.
What are the key properties of pyrrolidine-1-carbodithioate;pyrrolidin-1-ium?
pyrrolidine-1-carbodithioate;pyrrolidin-1-ium has a molecular weight of 218.39 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-1-carbodithioate;pyrrolidin-1-ium is sourced from PubChem (CID 71677616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).