4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine

C18H29NS — CID 118457574

IUPAC4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine
SMILESCCCCCCC1C=CSC1C1=CC(C)N(C)C(C)=C1
InChIInChI=1S/C18H29NS/c1-5-6-7-8-9-16-10-11-20-18(16)17-12-14(2)19(4)15(3)13-17/h10-14,16,18H,5-9H2,1-4H3
InChIKeyDTJAMFYKTGOXFJ-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.37
Rot. Bonds6

About 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine

4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine (PubChem CID 118457574) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine.

Molecular Properties

Compound Name4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine
PubChem CID118457574
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine
SMILESCCCCCCC1C=CSC1C1=CC(C)N(C)C(C)=C1
InChIInChI=1S/C18H29NS/c1-5-6-7-8-9-16-10-11-20-18(16)17-12-14(2)19(4)15(3)13-17/h10-14,16,18H,5-9H2,1-4H3
InChIKeyDTJAMFYKTGOXFJ-UHFFFAOYSA-N
XLogP5.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine?
The IUPAC name of 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine (CID 118457574) is 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine.
What is the SMILES notation for 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine?
The canonical SMILES for 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine is CCCCCCC1C=CSC1C1=CC(C)N(C)C(C)=C1.
What is the InChIKey of 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine?
The InChIKey is DTJAMFYKTGOXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-5-6-7-8-9-16-10-11-20-18(16)17-12-14(2)19(4)15(3)13-17/h10-14,16,18H,5-9H2,1-4H3.
What are the key properties of 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine?
4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine has a molecular weight of 291.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine is sourced from PubChem (CID 118457574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).