2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine

C13H17NS — CID 123869521

IUPAC2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine
SMILESCSN1CCCC1C1=CC=CC=CC=C1
InChIInChI=1S/C13H17NS/c1-15-14-11-7-10-13(14)12-8-5-3-2-4-6-9-12/h2-6,8-9,13H,7,10-11H2,1H3
InChIKeySIBYFZGJPVLJCE-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.34
Rot. Bonds2

About 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine

2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine (PubChem CID 123869521) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine.

Molecular Properties

Compound Name2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine
PubChem CID123869521
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine
SMILESCSN1CCCC1C1=CC=CC=CC=C1
InChIInChI=1S/C13H17NS/c1-15-14-11-7-10-13(14)12-8-5-3-2-4-6-9-12/h2-6,8-9,13H,7,10-11H2,1H3
InChIKeySIBYFZGJPVLJCE-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine?
The IUPAC name of 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine (CID 123869521) is 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine.
What is the SMILES notation for 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine?
The canonical SMILES for 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine is CSN1CCCC1C1=CC=CC=CC=C1.
What is the InChIKey of 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine?
The InChIKey is SIBYFZGJPVLJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-15-14-11-7-10-13(14)12-8-5-3-2-4-6-9-12/h2-6,8-9,13H,7,10-11H2,1H3.
What are the key properties of 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine?
2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine has a molecular weight of 219.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctatetraenyl)-1-methylsulfanylpyrrolidine is sourced from PubChem (CID 123869521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).