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

C17H29NS — CID 126728000

IUPAC4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
SMILESCCCCCCC1CCSC1C1=CC(C)NC(C)=C1
InChIInChI=1S/C17H29NS/c1-4-5-6-7-8-15-9-10-19-17(15)16-11-13(2)18-14(3)12-16/h11-13,15,17-18H,4-10H2,1-3H3
InChIKeyHMSAOCNWTVKTDN-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.90
Rot. Bonds6

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

4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine (PubChem CID 126728000) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine.

Molecular Properties

Compound Name4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
PubChem CID126728000
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
SMILESCCCCCCC1CCSC1C1=CC(C)NC(C)=C1
InChIInChI=1S/C17H29NS/c1-4-5-6-7-8-15-9-10-19-17(15)16-11-13(2)18-14(3)12-16/h11-13,15,17-18H,4-10H2,1-3H3
InChIKeyHMSAOCNWTVKTDN-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.90
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-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine?
The IUPAC name of 4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine (CID 126728000) is 4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine.
What is the SMILES notation for 4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine?
The canonical SMILES for 4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine is CCCCCCC1CCSC1C1=CC(C)NC(C)=C1.
What is the InChIKey of 4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine?
The InChIKey is HMSAOCNWTVKTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-4-5-6-7-8-15-9-10-19-17(15)16-11-13(2)18-14(3)12-16/h11-13,15,17-18H,4-10H2,1-3H3.
What are the key properties of 4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine?
4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine has a molecular weight of 279.49 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine is sourced from PubChem (CID 126728000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).