methyl 2-methylsulfanyldodecanoate

C14H28O2S — CID 13498078

IUPACmethyl 2-methylsulfanyldodecanoate
SMILESCCCCCCCCCCC(SC)C(=O)OC
InChIInChI=1S/C14H28O2S/c1-4-5-6-7-8-9-10-11-12-13(17-3)14(15)16-2/h13H,4-12H2,1-3H3
InChIKeyMQTPCGBJOUDYLA-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.42
Rot. Bonds11

About methyl 2-methylsulfanyldodecanoate

methyl 2-methylsulfanyldodecanoate (PubChem CID 13498078) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is methyl 2-methylsulfanyldodecanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyldodecanoate
PubChem CID13498078
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Namemethyl 2-methylsulfanyldodecanoate
SMILESCCCCCCCCCCC(SC)C(=O)OC
InChIInChI=1S/C14H28O2S/c1-4-5-6-7-8-9-10-11-12-13(17-3)14(15)16-2/h13H,4-12H2,1-3H3
InChIKeyMQTPCGBJOUDYLA-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyldodecanoate?
The IUPAC name of methyl 2-methylsulfanyldodecanoate (CID 13498078) is methyl 2-methylsulfanyldodecanoate.
What is the SMILES notation for methyl 2-methylsulfanyldodecanoate?
The canonical SMILES for methyl 2-methylsulfanyldodecanoate is CCCCCCCCCCC(SC)C(=O)OC.
What is the InChIKey of methyl 2-methylsulfanyldodecanoate?
The InChIKey is MQTPCGBJOUDYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-4-5-6-7-8-9-10-11-12-13(17-3)14(15)16-2/h13H,4-12H2,1-3H3.
What are the key properties of methyl 2-methylsulfanyldodecanoate?
methyl 2-methylsulfanyldodecanoate has a molecular weight of 260.44 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyldodecanoate is sourced from PubChem (CID 13498078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).