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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Related Compounds

4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole
CID 71234797
4-(3-hexyl-2,3-dihydrothiophen-2-yl)-1,2,6-trimethyl-2H-pyridine
CID 118457574
N-[2-(2,6-dimethyl-4-propylcyclohex-3-en-1-yl)sulfanylethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123631164
4-(3-Hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
CID 126728022
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
N-[1-[2-[3-[2-[1-(tert-butylamino)ethenyl]-4-methylcyclohexa-1,3-dien-1-yl]sulfanylpropyl]cyclohex-2-en-1-yl]ethyl]-2-methylpropan-2-amine;3-ethyl-4-methylpent-4-en-1-amine
CID 141813434
(Z)-1-(1,4-dihexyl-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-1-N-methylbut-1-ene-1,3-diamine;ethane
CID 144650401
5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358934
N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358976
N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine
CID 146519572
(4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine
CID 155419111
4-(2,3,3a,6,7,7a-Hexahydro-1-benzothiophen-2-yl)-3-cyclohexa-1,3-dien-1-yl-6-propan-2-yl-1,2-dihydropyridine
CID 156315952

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).