(5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol

C8H15NS2 — CID 130316404

IUPAC(5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol
SMILESC=C1CC(S)N[C@H]1CCSC
InChIInChI=1S/C8H15NS2/c1-6-5-8(10)9-7(6)3-4-11-2/h7-10H,1,3-5H2,2H3/t7-,8?/m0/s1
InChIKeyABMWLYBCIXOWRB-JAMMHHFISA-N
MW189.35 g/mol
LogP1.91
Rot. Bonds3

About (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol

(5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol (PubChem CID 130316404) has the molecular formula C8H15NS2 and a molecular weight of 189.35 g/mol. Its IUPAC name is (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol.

Molecular Properties

Compound Name(5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol
PubChem CID130316404
Molecular FormulaC8H15NS2
Molecular Weight189.35 g/mol
Exact Mass189.06
IUPAC Name(5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol
SMILESC=C1CC(S)N[C@H]1CCSC
InChIInChI=1S/C8H15NS2/c1-6-5-8(10)9-7(6)3-4-11-2/h7-10H,1,3-5H2,2H3/t7-,8?/m0/s1
InChIKeyABMWLYBCIXOWRB-JAMMHHFISA-N
XLogP1.91
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol?
The IUPAC name of (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol (CID 130316404) is (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol.
What is the SMILES notation for (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol?
The canonical SMILES for (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol is C=C1CC(S)N[C@H]1CCSC.
What is the InChIKey of (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol?
The InChIKey is ABMWLYBCIXOWRB-JAMMHHFISA-N. The full InChI is InChI=1S/C8H15NS2/c1-6-5-8(10)9-7(6)3-4-11-2/h7-10H,1,3-5H2,2H3/t7-,8?/m0/s1.
What are the key properties of (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol?
(5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol has a molecular weight of 189.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-methylidene-5-(2-methylsulfanylethyl)pyrrolidine-2-thiol is sourced from PubChem (CID 130316404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).