methyl 2-sulfanylundecanoate

C12H24O2S — CID 90343263

IUPACmethyl 2-sulfanylundecanoate
SMILESCCCCCCCCCC(S)C(=O)OC
InChIInChI=1S/C12H24O2S/c1-3-4-5-6-7-8-9-10-11(15)12(13)14-2/h11,15H,3-10H2,1-2H3
InChIKeyDLARJFAXCJOJSN-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.60
Rot. Bonds9

About methyl 2-sulfanylundecanoate

methyl 2-sulfanylundecanoate (PubChem CID 90343263) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is methyl 2-sulfanylundecanoate.

Molecular Properties

Compound Namemethyl 2-sulfanylundecanoate
PubChem CID90343263
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Namemethyl 2-sulfanylundecanoate
SMILESCCCCCCCCCC(S)C(=O)OC
InChIInChI=1S/C12H24O2S/c1-3-4-5-6-7-8-9-10-11(15)12(13)14-2/h11,15H,3-10H2,1-2H3
InChIKeyDLARJFAXCJOJSN-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-aminoheptadecanoate
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CID 12525304
methyl (2R)-2-methylnonanoate
CID 12525305

Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanylundecanoate?
The IUPAC name of methyl 2-sulfanylundecanoate (CID 90343263) is methyl 2-sulfanylundecanoate.
What is the SMILES notation for methyl 2-sulfanylundecanoate?
The canonical SMILES for methyl 2-sulfanylundecanoate is CCCCCCCCCC(S)C(=O)OC.
What is the InChIKey of methyl 2-sulfanylundecanoate?
The InChIKey is DLARJFAXCJOJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-4-5-6-7-8-9-10-11(15)12(13)14-2/h11,15H,3-10H2,1-2H3.
What are the key properties of methyl 2-sulfanylundecanoate?
methyl 2-sulfanylundecanoate has a molecular weight of 232.39 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylundecanoate is sourced from PubChem (CID 90343263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).