methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate

C31H30O2S3 — CID 10346917

IUPACmethyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate
SMILESCOC(=O)C(CC(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H30O2S3/c1-33-30(32)29(34-26-16-8-3-9-17-26)24-31(35-27-18-10-4-11-19-27,36-28-20-12-5-13-21-28)23-22-25-14-6-2-7-15-25/h2-21,29H,22-24H2,1H3
InChIKeyCWZJNHRBHXRHKP-UHFFFAOYSA-N
MW530.78 g/mol
LogP8.62
Rot. Bonds12

About methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate

methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate (PubChem CID 10346917) has the molecular formula C31H30O2S3 and a molecular weight of 530.78 g/mol. Its IUPAC name is methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate
PubChem CID10346917
Molecular FormulaC31H30O2S3
Molecular Weight530.78 g/mol
Exact Mass530.14
IUPAC Namemethyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate
SMILESCOC(=O)C(CC(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H30O2S3/c1-33-30(32)29(34-26-16-8-3-9-17-26)24-31(35-27-18-10-4-11-19-27,36-28-20-12-5-13-21-28)23-22-25-14-6-2-7-15-25/h2-21,29H,22-24H2,1H3
InChIKeyCWZJNHRBHXRHKP-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate 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 methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate?
The IUPAC name of methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate (CID 10346917) is methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate.
What is the SMILES notation for methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate?
The canonical SMILES for methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate is COC(=O)C(CC(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate?
The InChIKey is CWZJNHRBHXRHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O2S3/c1-33-30(32)29(34-26-16-8-3-9-17-26)24-31(35-27-18-10-4-11-19-27,36-28-20-12-5-13-21-28)23-22-25-14-6-2-7-15-25/h2-21,29H,22-24H2,1H3.
What are the key properties of methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate?
methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate has a molecular weight of 530.78 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenyl-2,4,4-tris(phenylsulfanyl)hexanoate is sourced from PubChem (CID 10346917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).