3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine

C23H41NOS — CID 170688851

IUPAC3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine
SMILESCC(C)OCCSCCCCCCCCCCCCCc1cccnc1
InChIInChI=1S/C23H41NOS/c1-22(2)25-18-20-26-19-13-11-9-7-5-3-4-6-8-10-12-15-23-16-14-17-24-21-23/h14,16-17,21-22H,3-13,15,18-20H2,1-2H3
InChIKeyYOHHHXLXDHSGME-UHFFFAOYSA-N
MW379.65 g/mol
LogP7.07
Rot. Bonds18

About 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine

3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine (PubChem CID 170688851) has the molecular formula C23H41NOS and a molecular weight of 379.65 g/mol. Its IUPAC name is 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine.

Molecular Properties

Compound Name3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine
PubChem CID170688851
Molecular FormulaC23H41NOS
Molecular Weight379.65 g/mol
Exact Mass379.29
IUPAC Name3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine
SMILESCC(C)OCCSCCCCCCCCCCCCCc1cccnc1
InChIInChI=1S/C23H41NOS/c1-22(2)25-18-20-26-19-13-11-9-7-5-3-4-6-8-10-12-15-23-16-14-17-24-21-23/h14,16-17,21-22H,3-13,15,18-20H2,1-2H3
InChIKeyYOHHHXLXDHSGME-UHFFFAOYSA-N
XLogP7.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 57.07
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 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine?
The IUPAC name of 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine (CID 170688851) is 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine.
What is the SMILES notation for 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine?
The canonical SMILES for 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine is CC(C)OCCSCCCCCCCCCCCCCc1cccnc1.
What is the InChIKey of 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine?
The InChIKey is YOHHHXLXDHSGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NOS/c1-22(2)25-18-20-26-19-13-11-9-7-5-3-4-6-8-10-12-15-23-16-14-17-24-21-23/h14,16-17,21-22H,3-13,15,18-20H2,1-2H3.
What are the key properties of 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine?
3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine has a molecular weight of 379.65 g/mol, XLogP of 7.07, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-(2-propan-2-yloxyethylsulfanyl)tridecyl]pyridine is sourced from PubChem (CID 170688851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).