5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine

C9H17NS — CID 117125541

IUPAC5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)SCC1=CCCNC1
InChIInChI=1S/C9H17NS/c1-8(2)11-7-9-4-3-5-10-6-9/h4,8,10H,3,5-7H2,1-2H3
InChIKeyZCDMDPTWCDIFLJ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.05
Rot. Bonds3

About 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine

5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 117125541) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
PubChem CID117125541
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)SCC1=CCCNC1
InChIInChI=1S/C9H17NS/c1-8(2)11-7-9-4-3-5-10-6-9/h4,8,10H,3,5-7H2,1-2H3
InChIKeyZCDMDPTWCDIFLJ-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Pipecoline, 3,4-didehydro-4-(2-(aminoethyl)thio)-, hydrochloride
CID 3047918
4-[(Ethylthio)methyl]-1-methyl-1,2,3,6-tetrahydropyridine
CID 14442215
5-(ethylsulfanylmethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 19933889
3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
CID 143270831
(1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine
CID 163458330
2-[(E)-3-methylpent-3-en-2-yl]sulfanylethanamine
CID 176430969
2-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)sulfanyl]ethanamine
CID 3047919
1-methyl-4-(propylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442223
1-ethyl-4-(ethylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442224
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium
CID 14442232
2-[(4-Methylpent-3-en-1-yl)sulfanyl]ethan-1-amine
CID 58684050
3-(4-Methylpent-3-enylsulfanyl)propan-1-amine
CID 58684137

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine (CID 117125541) is 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine is CC(C)SCC1=CCCNC1.
What is the InChIKey of 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is ZCDMDPTWCDIFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(2)11-7-9-4-3-5-10-6-9/h4,8,10H,3,5-7H2,1-2H3.
What are the key properties of 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 171.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 117125541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).