3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine

C23H41NOS — CID 170689097

IUPAC3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine
SMILESCC(C)OCCCSCCCCCCCCCCCCc1cccnc1
InChIInChI=1S/C23H41NOS/c1-22(2)25-18-14-20-26-19-12-10-8-6-4-3-5-7-9-11-15-23-16-13-17-24-21-23/h13,16-17,21-22H,3-12,14-15,18-20H2,1-2H3
InChIKeyQEESUYBOKOJQSY-UHFFFAOYSA-N
MW379.65 g/mol
LogP7.07
Rot. Bonds18

About 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine

3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine (PubChem CID 170689097) has the molecular formula C23H41NOS and a molecular weight of 379.65 g/mol. Its IUPAC name is 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine.

Molecular Properties

Compound Name3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine
PubChem CID170689097
Molecular FormulaC23H41NOS
Molecular Weight379.65 g/mol
Exact Mass379.29
IUPAC Name3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine
SMILESCC(C)OCCCSCCCCCCCCCCCCc1cccnc1
InChIInChI=1S/C23H41NOS/c1-22(2)25-18-14-20-26-19-12-10-8-6-4-3-5-7-9-11-15-23-16-13-17-24-21-23/h13,16-17,21-22H,3-12,14-15,18-20H2,1-2H3
InChIKeyQEESUYBOKOJQSY-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'}

Analyze 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine?
The IUPAC name of 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine (CID 170689097) is 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine.
What is the SMILES notation for 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine?
The canonical SMILES for 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine is CC(C)OCCCSCCCCCCCCCCCCc1cccnc1.
What is the InChIKey of 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine?
The InChIKey is QEESUYBOKOJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NOS/c1-22(2)25-18-14-20-26-19-12-10-8-6-4-3-5-7-9-11-15-23-16-13-17-24-21-23/h13,16-17,21-22H,3-12,14-15,18-20H2,1-2H3.
What are the key properties of 3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine?
3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]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-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]pyridine is sourced from PubChem (CID 170689097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).