4-octadecylsulfanylpyridine

C23H41NS — CID 177449547

IUPAC4-octadecylsulfanylpyridine
SMILESCCCCCCCCCCCCCCCCCCSc1ccncc1
InChIInChI=1S/C23H41NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24-21-19-23/h18-21H,2-17,22H2,1H3
InChIKeyIKNGAXRTSSZKPZ-UHFFFAOYSA-N
MW363.66 g/mol
LogP8.44
Rot. Bonds18

About 4-octadecylsulfanylpyridine

4-octadecylsulfanylpyridine (PubChem CID 177449547) has the molecular formula C23H41NS and a molecular weight of 363.66 g/mol. Its IUPAC name is 4-octadecylsulfanylpyridine.

Molecular Properties

Compound Name4-octadecylsulfanylpyridine
PubChem CID177449547
Molecular FormulaC23H41NS
Molecular Weight363.66 g/mol
Exact Mass363.30
IUPAC Name4-octadecylsulfanylpyridine
SMILESCCCCCCCCCCCCCCCCCCSc1ccncc1
InChIInChI=1S/C23H41NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24-21-19-23/h18-21H,2-17,22H2,1H3
InChIKeyIKNGAXRTSSZKPZ-UHFFFAOYSA-N
XLogP8.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.66
LogP ≤ 58.44
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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Related Compounds

N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine
CID 19079129
4-(3-pyridin-4-ylsulfanylpropylsulfanyl)pyridine;dihydrofluoride
CID 159237641
N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
N-(3-pyridin-4-ylsulfanylpropyl)decanamide
CID 15295248
nickel;octylsulfanylbenzene
CID 157277722
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
bromozinc(1+);hexylsulfanylbenzene
CID 146001940
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
2-(4-undecylsulfanylphenyl)pyrimidine
CID 177480129
3-pyridin-4-ylsulfanylpropan-1-ol
CID 19079134
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966

Frequently Asked Questions

What is the IUPAC name of 4-octadecylsulfanylpyridine?
The IUPAC name of 4-octadecylsulfanylpyridine (CID 177449547) is 4-octadecylsulfanylpyridine.
What is the SMILES notation for 4-octadecylsulfanylpyridine?
The canonical SMILES for 4-octadecylsulfanylpyridine is CCCCCCCCCCCCCCCCCCSc1ccncc1.
What is the InChIKey of 4-octadecylsulfanylpyridine?
The InChIKey is IKNGAXRTSSZKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24-21-19-23/h18-21H,2-17,22H2,1H3.
What are the key properties of 4-octadecylsulfanylpyridine?
4-octadecylsulfanylpyridine has a molecular weight of 363.66 g/mol, XLogP of 8.44, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecylsulfanylpyridine is sourced from PubChem (CID 177449547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).