6-(octan-3-yldisulfanyl)hexyl prop-2-enoate

C17H32O2S2 — CID 176740432

IUPAC6-(octan-3-yldisulfanyl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCSSC(CC)CCCCC
InChIInChI=1S/C17H32O2S2/c1-4-7-10-13-16(5-2)21-20-15-12-9-8-11-14-19-17(18)6-3/h6,16H,3-5,7-15H2,1-2H3
InChIKeyHHURAVWFYDIYNK-UHFFFAOYSA-N
MW332.58 g/mol
LogP6.02
Rot. Bonds15

About 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate

6-(octan-3-yldisulfanyl)hexyl prop-2-enoate (PubChem CID 176740432) has the molecular formula C17H32O2S2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate.

Molecular Properties

Compound Name6-(octan-3-yldisulfanyl)hexyl prop-2-enoate
PubChem CID176740432
Molecular FormulaC17H32O2S2
Molecular Weight332.58 g/mol
Exact Mass332.18
IUPAC Name6-(octan-3-yldisulfanyl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCSSC(CC)CCCCC
InChIInChI=1S/C17H32O2S2/c1-4-7-10-13-16(5-2)21-20-15-12-9-8-11-14-19-17(18)6-3/h6,16H,3-5,7-15H2,1-2H3
InChIKeyHHURAVWFYDIYNK-UHFFFAOYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate 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

2-Propenoic acid, hexadecyl ester
CID 83410
Tetradecyl acrylate
CID 88984
Stearyl acrylate
CID 62552
Docosyl acrylate
CID 87565
Eicosyl acrylate
CID 162078
Pentadecyl 2-propenoate
CID 543579
Tetracosyl acrylate
CID 3016548
10-[10-(2-Methylprop-2-enoyloxy)decyldisulfanyl]decyl 2-methylprop-2-enoate
CID 19911152
Heptadecyl acrylate
CID 119935
Henicosyl acrylate
CID 3016446
Hexacosyl acrylate
CID 3023748
Octacosyl acrylate
CID 3023749

Frequently Asked Questions

What is the IUPAC name of 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate?
The IUPAC name of 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate (CID 176740432) is 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate.
What is the SMILES notation for 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate?
The canonical SMILES for 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate is C=CC(=O)OCCCCCCSSC(CC)CCCCC.
What is the InChIKey of 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate?
The InChIKey is HHURAVWFYDIYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2S2/c1-4-7-10-13-16(5-2)21-20-15-12-9-8-11-14-19-17(18)6-3/h6,16H,3-5,7-15H2,1-2H3.
What are the key properties of 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate?
6-(octan-3-yldisulfanyl)hexyl prop-2-enoate has a molecular weight of 332.58 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octan-3-yldisulfanyl)hexyl prop-2-enoate is sourced from PubChem (CID 176740432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).