2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine

C15H21NS — CID 123294419

IUPAC2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine
SMILESCSC(C)N1CCCC1C1=CC=CC=CC=C1
InChIInChI=1S/C15H21NS/c1-13(17-2)16-12-8-11-15(16)14-9-6-4-3-5-7-10-14/h3-7,9-10,13,15H,8,11-12H2,1-2H3
InChIKeyQSFSOXPCHFWFOC-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.77
Rot. Bonds3

About 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine

2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine (PubChem CID 123294419) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine
PubChem CID123294419
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine
SMILESCSC(C)N1CCCC1C1=CC=CC=CC=C1
InChIInChI=1S/C15H21NS/c1-13(17-2)16-12-8-11-15(16)14-9-6-4-3-5-7-10-14/h3-7,9-10,13,15H,8,11-12H2,1-2H3
InChIKeyQSFSOXPCHFWFOC-UHFFFAOYSA-N
XLogP3.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-2-(2-methylprop-1-enyl)-4-methylsulfanylpyrrolidine
CID 20655853
2-(Cyclooctatetraenyl)-1-methylsulfanylpyrrolidine
CID 123869521
[2-(Cyclooctatetraenyl)pyrrolidin-1-yl]methanethiol
CID 123931862
(2R)-2-(cyclooctatetraenyl)-1-methylpyrrolidine
CID 144167319
1-(2-ethylsulfanylethyl)-5-(1-methylpyrrolidin-2-yl)-2H-pyridine
CID 145804257
5-(1-methylpyrrolidin-2-yl)-1-(methylsulfanylmethyl)-2H-pyridine
CID 145804260
(2R)-2,3-dimethyl-4-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1,3-thiazolidine
CID 163666290
3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole
CID 176934064
1-(4-Ethenyl-3-methylsulfanylcyclohex-3-en-1-yl)pyrrolidine
CID 177018471
N,N-dimethyl-1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)ethanamine
CID 134090138
3-[(Z)-3-ethenylpent-3-enyl]-1,3-thiazolidine
CID 144486116

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine?
The IUPAC name of 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine (CID 123294419) is 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine.
What is the SMILES notation for 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine?
The canonical SMILES for 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine is CSC(C)N1CCCC1C1=CC=CC=CC=C1.
What is the InChIKey of 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine?
The InChIKey is QSFSOXPCHFWFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-13(17-2)16-12-8-11-15(16)14-9-6-4-3-5-7-10-14/h3-7,9-10,13,15H,8,11-12H2,1-2H3.
What are the key properties of 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine?
2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine has a molecular weight of 247.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctatetraenyl)-1-(1-methylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 123294419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).