methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate

C22H38O2S3 — CID 150111454

IUPACmethyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCCCCCCSSCSC1(C)C=CC=CC1C(=O)OC
InChIInChI=1S/C22H38O2S3/c1-4-5-6-7-8-9-10-11-12-15-18-26-27-19-25-22(2)17-14-13-16-20(22)21(23)24-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3
InChIKeyDXINXFBEXNJHRB-UHFFFAOYSA-N
MW430.75 g/mol
LogP7.65
Rot. Bonds16

About methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate

methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 150111454) has the molecular formula C22H38O2S3 and a molecular weight of 430.75 g/mol. Its IUPAC name is methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID150111454
Molecular FormulaC22H38O2S3
Molecular Weight430.75 g/mol
Exact Mass430.20
IUPAC Namemethyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCCCCCCSSCSC1(C)C=CC=CC1C(=O)OC
InChIInChI=1S/C22H38O2S3/c1-4-5-6-7-8-9-10-11-12-15-18-26-27-19-25-22(2)17-14-13-16-20(22)21(23)24-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3
InChIKeyDXINXFBEXNJHRB-UHFFFAOYSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate 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-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate (CID 150111454) is methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate is CCCCCCCCCCCCSSCSC1(C)C=CC=CC1C(=O)OC.
What is the InChIKey of methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is DXINXFBEXNJHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2S3/c1-4-5-6-7-8-9-10-11-12-15-18-26-27-19-25-22(2)17-14-13-16-20(22)21(23)24-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3.
What are the key properties of methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 430.75 g/mol, XLogP of 7.65, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 150111454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).