4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine

C18H31NS — CID 126728022

IUPAC4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
SMILESCCCCCCC1CCSC1(C)C1=CC(C)NC(C)=C1
InChIInChI=1S/C18H31NS/c1-5-6-7-8-9-16-10-11-20-18(16,4)17-12-14(2)19-15(3)13-17/h12-14,16,19H,5-11H2,1-4H3
InChIKeyJLTJJLLBDYJBTC-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.29
Rot. Bonds6

About 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine

4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine (PubChem CID 126728022) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine.

Molecular Properties

Compound Name4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
PubChem CID126728022
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC Name4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
SMILESCCCCCCC1CCSC1(C)C1=CC(C)NC(C)=C1
InChIInChI=1S/C18H31NS/c1-5-6-7-8-9-16-10-11-20-18(16,4)17-12-14(2)19-15(3)13-17/h12-14,16,19H,5-11H2,1-4H3
InChIKeyJLTJJLLBDYJBTC-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
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-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine?
The IUPAC name of 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine (CID 126728022) is 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine.
What is the SMILES notation for 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine?
The canonical SMILES for 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine is CCCCCCC1CCSC1(C)C1=CC(C)NC(C)=C1.
What is the InChIKey of 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine?
The InChIKey is JLTJJLLBDYJBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-5-6-7-8-9-16-10-11-20-18(16,4)17-12-14(2)19-15(3)13-17/h12-14,16,19H,5-11H2,1-4H3.
What are the key properties of 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine?
4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine has a molecular weight of 293.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine is sourced from PubChem (CID 126728022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).