4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine

C17H29NOS — CID 70856416

IUPAC4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine
SMILESCCCCCCCOCCCSCCc1ccncc1
InChIInChI=1S/C17H29NOS/c1-2-3-4-5-6-13-19-14-7-15-20-16-10-17-8-11-18-12-9-17/h8-9,11-12H,2-7,10,13-16H2,1H3
InChIKeyNKMBVZTXDNWERI-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.73
Rot. Bonds13

About 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine

4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine (PubChem CID 70856416) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine.

Molecular Properties

Compound Name4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine
PubChem CID70856416
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine
SMILESCCCCCCCOCCCSCCc1ccncc1
InChIInChI=1S/C17H29NOS/c1-2-3-4-5-6-13-19-14-7-15-20-16-10-17-8-11-18-12-9-17/h8-9,11-12H,2-7,10,13-16H2,1H3
InChIKeyNKMBVZTXDNWERI-UHFFFAOYSA-N
XLogP4.73
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine?
The IUPAC name of 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine (CID 70856416) is 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine.
What is the SMILES notation for 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine?
The canonical SMILES for 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine is CCCCCCCOCCCSCCc1ccncc1.
What is the InChIKey of 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine?
The InChIKey is NKMBVZTXDNWERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-2-3-4-5-6-13-19-14-7-15-20-16-10-17-8-11-18-12-9-17/h8-9,11-12H,2-7,10,13-16H2,1H3.
What are the key properties of 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine?
4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine has a molecular weight of 295.49 g/mol, XLogP of 4.73, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-heptoxypropylsulfanyl)ethyl]pyridine is sourced from PubChem (CID 70856416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).