4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine

C7H13NS — CID 117125464

IUPAC4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
SMILESCSCC1=CCNCC1
InChIInChI=1S/C7H13NS/c1-9-6-7-2-4-8-5-3-7/h2,8H,3-6H2,1H3
InChIKeyJYFGBOQMNJFVAG-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.27
Rot. Bonds2

About 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine

4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 117125464) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
PubChem CID117125464
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
SMILESCSCC1=CCNCC1
InChIInChI=1S/C7H13NS/c1-9-6-7-2-4-8-5-3-7/h2,8H,3-6H2,1H3
InChIKeyJYFGBOQMNJFVAG-UHFFFAOYSA-N
XLogP1.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.27
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-methyl-4-(methylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442222
5,6,7,8-tetrahydro-4H-thiopyrano[3,2-c]pyridine;hydrochloride
CID 66633422
2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine
CID 70439094
5-[(Z)-2-methylsulfanylethenyl]-1,2,3,6-tetrahydropyridine
CID 89293783
4-(Methylsulfonylmethyl)-1,2,3,6-tetrahydropyridine
CID 117125451
(1,2,3,6-Tetrahydropyridin-4-yl)methanethiol
CID 117125468
3-(2,3-Dihydrothiophen-3-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118549058
5,6,7,7a-Tetrahydrothieno[2,3-c]pyridine
CID 123181149
4-Methyl-5-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 123280119
2-Methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 123468671
4-Methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 123530657
4-Methyl-5-prop-1-en-2-ylsulfanyl-1,2,3,6-tetrahydropyridine
CID 126687656

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine (CID 117125464) is 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine is CSCC1=CCNCC1.
What is the InChIKey of 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is JYFGBOQMNJFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-9-6-7-2-4-8-5-3-7/h2,8H,3-6H2,1H3.
What are the key properties of 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 143.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 117125464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).