3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal

C20H38O2S — CID 170318571

IUPAC3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal
SMILESCCCCCCCC(CC=O)SC(C(C)C)C1CC(C)CCO1
InChIInChI=1S/C20H38O2S/c1-5-6-7-8-9-10-18(11-13-21)23-20(16(2)3)19-15-17(4)12-14-22-19/h13,16-20H,5-12,14-15H2,1-4H3
InChIKeyIPRDFLXDUWHOEY-UHFFFAOYSA-N
MW342.59 g/mol
LogP5.88
Rot. Bonds12

About 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal

3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal (PubChem CID 170318571) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal.

Molecular Properties

Compound Name3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal
PubChem CID170318571
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Name3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal
SMILESCCCCCCCC(CC=O)SC(C(C)C)C1CC(C)CCO1
InChIInChI=1S/C20H38O2S/c1-5-6-7-8-9-10-18(11-13-21)23-20(16(2)3)19-15-17(4)12-14-22-19/h13,16-20H,5-12,14-15H2,1-4H3
InChIKeyIPRDFLXDUWHOEY-UHFFFAOYSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal 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-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal?
The IUPAC name of 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal (CID 170318571) is 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal.
What is the SMILES notation for 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal?
The canonical SMILES for 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal is CCCCCCCC(CC=O)SC(C(C)C)C1CC(C)CCO1.
What is the InChIKey of 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal?
The InChIKey is IPRDFLXDUWHOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2S/c1-5-6-7-8-9-10-18(11-13-21)23-20(16(2)3)19-15-17(4)12-14-22-19/h13,16-20H,5-12,14-15H2,1-4H3.
What are the key properties of 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal?
3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal has a molecular weight of 342.59 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal is sourced from PubChem (CID 170318571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).