pyridin-3-ylmethyl 5-hexylsulfanylpentanoate

C17H27NO2S — CID 91724056

IUPACpyridin-3-ylmethyl 5-hexylsulfanylpentanoate
SMILESCCCCCCSCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C17H27NO2S/c1-2-3-4-6-12-21-13-7-5-10-17(19)20-15-16-9-8-11-18-14-16/h8-9,11,14H,2-7,10,12-13,15H2,1H3
InChIKeyFYEKBMWZDLUWQC-UHFFFAOYSA-N
MW309.47 g/mol
LogP4.61
Rot. Bonds12

About pyridin-3-ylmethyl 5-hexylsulfanylpentanoate

pyridin-3-ylmethyl 5-hexylsulfanylpentanoate (PubChem CID 91724056) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is pyridin-3-ylmethyl 5-hexylsulfanylpentanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 5-hexylsulfanylpentanoate
PubChem CID91724056
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Namepyridin-3-ylmethyl 5-hexylsulfanylpentanoate
SMILESCCCCCCSCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C17H27NO2S/c1-2-3-4-6-12-21-13-7-5-10-17(19)20-15-16-9-8-11-18-14-16/h8-9,11,14H,2-7,10,12-13,15H2,1H3
InChIKeyFYEKBMWZDLUWQC-UHFFFAOYSA-N
XLogP4.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pyridin-3-ylmethyl 5-hexylsulfanylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268
pyridin-3-ylmethyl octadeca-6,7-dienoate
CID 91700360
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
CID 91700108
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
pyridin-3-ylmethyl dec-9-enoate
CID 91700049

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 5-hexylsulfanylpentanoate?
The IUPAC name of pyridin-3-ylmethyl 5-hexylsulfanylpentanoate (CID 91724056) is pyridin-3-ylmethyl 5-hexylsulfanylpentanoate.
What is the SMILES notation for pyridin-3-ylmethyl 5-hexylsulfanylpentanoate?
The canonical SMILES for pyridin-3-ylmethyl 5-hexylsulfanylpentanoate is CCCCCCSCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 5-hexylsulfanylpentanoate?
The InChIKey is FYEKBMWZDLUWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-2-3-4-6-12-21-13-7-5-10-17(19)20-15-16-9-8-11-18-14-16/h8-9,11,14H,2-7,10,12-13,15H2,1H3.
What are the key properties of pyridin-3-ylmethyl 5-hexylsulfanylpentanoate?
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate has a molecular weight of 309.47 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 5-hexylsulfanylpentanoate is sourced from PubChem (CID 91724056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).