methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate

C18H36O3S2 — CID 10872224

IUPACmethyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate
SMILESCCCCCCCC(SC)C(CCCC(OC)C(=O)OC)SC
InChIInChI=1S/C18H36O3S2/c1-6-7-8-9-10-13-16(22-4)17(23-5)14-11-12-15(20-2)18(19)21-3/h15-17H,6-14H2,1-5H3
InChIKeyGGTSTAMHKYVNNG-UHFFFAOYSA-N
MW364.62 g/mol
LogP5.17
Rot. Bonds15

About methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate

methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate (PubChem CID 10872224) has the molecular formula C18H36O3S2 and a molecular weight of 364.62 g/mol. Its IUPAC name is methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate
PubChem CID10872224
Molecular FormulaC18H36O3S2
Molecular Weight364.62 g/mol
Exact Mass364.21
IUPAC Namemethyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate
SMILESCCCCCCCC(SC)C(CCCC(OC)C(=O)OC)SC
InChIInChI=1S/C18H36O3S2/c1-6-7-8-9-10-13-16(22-4)17(23-5)14-11-12-15(20-2)18(19)21-3/h15-17H,6-14H2,1-5H3
InChIKeyGGTSTAMHKYVNNG-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate 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 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate?
The IUPAC name of methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate (CID 10872224) is methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate.
What is the SMILES notation for methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate?
The canonical SMILES for methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate is CCCCCCCC(SC)C(CCCC(OC)C(=O)OC)SC.
What is the InChIKey of methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate?
The InChIKey is GGTSTAMHKYVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S2/c1-6-7-8-9-10-13-16(22-4)17(23-5)14-11-12-15(20-2)18(19)21-3/h15-17H,6-14H2,1-5H3.
What are the key properties of methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate?
methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate has a molecular weight of 364.62 g/mol, XLogP of 5.17, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate is sourced from PubChem (CID 10872224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).