dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate

C32H36O2S — CID 166439148

IUPACdinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate
SMILESCCCCCCCCS[C@@H](C)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C32H36O2S/c1-3-4-5-6-7-12-23-35-24(2)32(33)34-31(29-21-13-17-25-15-8-10-19-27(25)29)30-22-14-18-26-16-9-11-20-28(26)30/h8-11,13-22,24,31H,3-7,12,23H2,1-2H3/t24-/m0/s1
InChIKeyOSSZCROBNYXYTO-DEOSSOPVSA-N
MW484.71 g/mol
LogP9.11
Rot. Bonds12

About dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate

dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate (PubChem CID 166439148) has the molecular formula C32H36O2S and a molecular weight of 484.71 g/mol. Its IUPAC name is dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate.

Molecular Properties

Compound Namedinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate
PubChem CID166439148
Molecular FormulaC32H36O2S
Molecular Weight484.71 g/mol
Exact Mass484.24
IUPAC Namedinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate
SMILESCCCCCCCCS[C@@H](C)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C32H36O2S/c1-3-4-5-6-7-12-23-35-24(2)32(33)34-31(29-21-13-17-25-15-8-10-19-27(25)29)30-22-14-18-26-16-9-11-20-28(26)30/h8-11,13-22,24,31H,3-7,12,23H2,1-2H3/t24-/m0/s1
InChIKeyOSSZCROBNYXYTO-DEOSSOPVSA-N
XLogP9.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate 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 dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate?
The IUPAC name of dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate (CID 166439148) is dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate.
What is the SMILES notation for dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate?
The canonical SMILES for dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate is CCCCCCCCS[C@@H](C)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate?
The InChIKey is OSSZCROBNYXYTO-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H36O2S/c1-3-4-5-6-7-12-23-35-24(2)32(33)34-31(29-21-13-17-25-15-8-10-19-27(25)29)30-22-14-18-26-16-9-11-20-28(26)30/h8-11,13-22,24,31H,3-7,12,23H2,1-2H3/t24-/m0/s1.
What are the key properties of dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate?
dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate has a molecular weight of 484.71 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate is sourced from PubChem (CID 166439148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).