O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate

C6H11NOS2 — CID 121256318

IUPACO-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@H]1CCNC1
InChIInChI=1S/C6H11NOS2/c1-10-6(9)8-5-2-3-7-4-5/h5,7H,2-4H2,1H3/t5-/m0/s1
InChIKeyAQXMWCWFHZKRNJ-YFKPBYRVSA-N
MW177.29 g/mol
LogP1.01
Rot. Bonds1

About O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate

O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate (PubChem CID 121256318) has the molecular formula C6H11NOS2 and a molecular weight of 177.29 g/mol. Its IUPAC name is O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate
PubChem CID121256318
Molecular FormulaC6H11NOS2
Molecular Weight177.29 g/mol
Exact Mass177.03
IUPAC NameO-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@H]1CCNC1
InChIInChI=1S/C6H11NOS2/c1-10-6(9)8-5-2-3-7-4-5/h5,7H,2-4H2,1H3/t5-/m0/s1
InChIKeyAQXMWCWFHZKRNJ-YFKPBYRVSA-N
XLogP1.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate (CID 121256318) is O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate is CSC(=S)O[C@H]1CCNC1.
What is the InChIKey of O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate?
The InChIKey is AQXMWCWFHZKRNJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NOS2/c1-10-6(9)8-5-2-3-7-4-5/h5,7H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate?
O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate has a molecular weight of 177.29 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3S)-pyrrolidin-3-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 121256318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).