methyl (2S)-2-tetradecylthiirane-2-carboxylate

C18H34O2S — CID 129387696

IUPACmethyl (2S)-2-tetradecylthiirane-2-carboxylate
SMILESCCCCCCCCCCCCCC[C@]1(C(=O)OC)CS1
InChIInChI=1S/C18H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-21-18)17(19)20-2/h3-16H2,1-2H3/t18-/m1/s1
InChIKeyGWUOBULNGJKPPM-GOSISDBHSA-N
MW314.54 g/mol
LogP5.74
Rot. Bonds14

About methyl (2S)-2-tetradecylthiirane-2-carboxylate

methyl (2S)-2-tetradecylthiirane-2-carboxylate (PubChem CID 129387696) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is methyl (2S)-2-tetradecylthiirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-tetradecylthiirane-2-carboxylate
PubChem CID129387696
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Namemethyl (2S)-2-tetradecylthiirane-2-carboxylate
SMILESCCCCCCCCCCCCCC[C@]1(C(=O)OC)CS1
InChIInChI=1S/C18H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-21-18)17(19)20-2/h3-16H2,1-2H3/t18-/m1/s1
InChIKeyGWUOBULNGJKPPM-GOSISDBHSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 45111591
methyl 3-methyl-3-pentyloxirane-2-carboxylate
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methyl tetradecanoate
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CID 7826

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-tetradecylthiirane-2-carboxylate?
The IUPAC name of methyl (2S)-2-tetradecylthiirane-2-carboxylate (CID 129387696) is methyl (2S)-2-tetradecylthiirane-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-tetradecylthiirane-2-carboxylate?
The canonical SMILES for methyl (2S)-2-tetradecylthiirane-2-carboxylate is CCCCCCCCCCCCCC[C@]1(C(=O)OC)CS1.
What is the InChIKey of methyl (2S)-2-tetradecylthiirane-2-carboxylate?
The InChIKey is GWUOBULNGJKPPM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-21-18)17(19)20-2/h3-16H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (2S)-2-tetradecylthiirane-2-carboxylate?
methyl (2S)-2-tetradecylthiirane-2-carboxylate has a molecular weight of 314.54 g/mol, XLogP of 5.74, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-tetradecylthiirane-2-carboxylate is sourced from PubChem (CID 129387696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).