5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine

C14H22N2S — CID 159577909

IUPAC5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
SMILESCCCCSC1=CC(C2=CCCN(C)C2)=NC1
InChIInChI=1S/C14H22N2S/c1-3-4-8-17-13-9-14(15-10-13)12-6-5-7-16(2)11-12/h6,9H,3-5,7-8,10-11H2,1-2H3
InChIKeyPEGGGSDNTGKDNK-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.12
Rot. Bonds5

About 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine

5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 159577909) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
PubChem CID159577909
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
SMILESCCCCSC1=CC(C2=CCCN(C)C2)=NC1
InChIInChI=1S/C14H22N2S/c1-3-4-8-17-13-9-14(15-10-13)12-6-5-7-16(2)11-12/h6,9H,3-5,7-8,10-11H2,1-2H3
InChIKeyPEGGGSDNTGKDNK-UHFFFAOYSA-N
XLogP3.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-2H-pyrrol-5-yl]-3,6-dihydro-2H-pyridine
CID 148608736
ethane;(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine
CID 178091308
2-(3-Methyl-6-propyl-2,3-dihydropyridin-4-yl)-4,5-dihydro-1,3-thiazole
CID 142189187
1-methyl-5-(4-methylsulfanyl-2H-pyrrol-5-yl)-3,6-dihydro-2H-pyridine
CID 159732644
(3E)-N-ethyl-N-methyl-3-(6-methylimino-2-methylsulfanylcyclohexa-2,4-dien-1-ylidene)pent-4-en-1-amine
CID 178091309

Frequently Asked Questions

What is the IUPAC name of 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine (CID 159577909) is 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine is CCCCSC1=CC(C2=CCCN(C)C2)=NC1.
What is the InChIKey of 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is PEGGGSDNTGKDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-3-4-8-17-13-9-14(15-10-13)12-6-5-7-16(2)11-12/h6,9H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine?
5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 250.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butylsulfanyl-2H-pyrrol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 159577909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).