sodium;pyrrolidine;sulfanylmethanethioate

C5H10NNaOS2 — CID 23678688

IUPACsodium;pyrrolidine;sulfanylmethanethioate
SMILESC1CCNC1.O=C([S-])S.[Na+]
InChIInChI=1S/C4H9N.CH2OS2.Na/c1-2-4-5-3-1;2-1(3)4;/h5H,1-4H2;(H2,2,3,4);/q;;+1/p-1
InChIKeyDMMBWZCFFNZYRI-UHFFFAOYSA-M
MW187.26 g/mol
LogP-2.04
Rot. Bonds

About sodium;pyrrolidine;sulfanylmethanethioate

sodium;pyrrolidine;sulfanylmethanethioate (PubChem CID 23678688) has the molecular formula C5H10NNaOS2 and a molecular weight of 187.26 g/mol. Its IUPAC name is sodium;pyrrolidine;sulfanylmethanethioate.

Molecular Properties

Compound Namesodium;pyrrolidine;sulfanylmethanethioate
PubChem CID23678688
Molecular FormulaC5H10NNaOS2
Molecular Weight187.26 g/mol
Exact Mass187.01
IUPAC Namesodium;pyrrolidine;sulfanylmethanethioate
SMILESC1CCNC1.O=C([S-])S.[Na+]
InChIInChI=1S/C4H9N.CH2OS2.Na/c1-2-4-5-3-1;2-1(3)4;/h5H,1-4H2;(H2,2,3,4);/q;;+1/p-1
InChIKeyDMMBWZCFFNZYRI-UHFFFAOYSA-M
XLogP-2.04
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;piperidine;sulfanylmethanethioate
CID 23702068
disodium;oxomethanedithiolate;pyrrolidine
CID 158391351
zinc;piperidine;dicarbamothioate
CID 159035221
propan-2-one;pyrrolidine
CID 67819673
CID 174960010
CID 174960010
oxophosphanium;pyrrolidine
CID 160540028
bis(sulfanyl)carbamic acid;piperidine
CID 174434998
acetic acid;1,4,7,10-tetrazacyclotetradecane
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oxalic acid;piperidine;hydrate
CID 70586342
phosphoric acid;tris(pyrrolidine)
CID 172771048
carbamothioic S-acid;piperazine
CID 118023259
2-methylpropanoic acid;pyrrolidine
CID 159831981

Frequently Asked Questions

What is the IUPAC name of sodium;pyrrolidine;sulfanylmethanethioate?
The IUPAC name of sodium;pyrrolidine;sulfanylmethanethioate (CID 23678688) is sodium;pyrrolidine;sulfanylmethanethioate.
What is the SMILES notation for sodium;pyrrolidine;sulfanylmethanethioate?
The canonical SMILES for sodium;pyrrolidine;sulfanylmethanethioate is C1CCNC1.O=C([S-])S.[Na+].
What is the InChIKey of sodium;pyrrolidine;sulfanylmethanethioate?
The InChIKey is DMMBWZCFFNZYRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9N.CH2OS2.Na/c1-2-4-5-3-1;2-1(3)4;/h5H,1-4H2;(H2,2,3,4);/q;;+1/p-1.
What are the key properties of sodium;pyrrolidine;sulfanylmethanethioate?
sodium;pyrrolidine;sulfanylmethanethioate has a molecular weight of 187.26 g/mol, XLogP of -2.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;pyrrolidine;sulfanylmethanethioate is sourced from PubChem (CID 23678688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).