S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate

C8H13NOS2 — CID 11715399

IUPACS-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate
SMILESO=C(SCC1CS1)N1CCCC1
InChIInChI=1S/C8H13NOS2/c10-8(9-3-1-2-4-9)12-6-7-5-11-7/h7H,1-6H2
InChIKeyOOVKAWGEFBEJJZ-UHFFFAOYSA-N
MW203.33 g/mol
LogP2.05
Rot. Bonds2

About S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate

S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate (PubChem CID 11715399) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate.

Molecular Properties

Compound NameS-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate
PubChem CID11715399
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC NameS-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate
SMILESO=C(SCC1CS1)N1CCCC1
InChIInChI=1S/C8H13NOS2/c10-8(9-3-1-2-4-9)12-6-7-5-11-7/h7H,1-6H2
InChIKeyOOVKAWGEFBEJJZ-UHFFFAOYSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate?
The IUPAC name of S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate (CID 11715399) is S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate.
What is the SMILES notation for S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate?
The canonical SMILES for S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate is O=C(SCC1CS1)N1CCCC1.
What is the InChIKey of S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate?
The InChIKey is OOVKAWGEFBEJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS2/c10-8(9-3-1-2-4-9)12-6-7-5-11-7/h7H,1-6H2.
What are the key properties of S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate?
S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate has a molecular weight of 203.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate is sourced from PubChem (CID 11715399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).