S-methyl 2-tetradecyloxirane-2-carbothioate

C18H34O2S — CID 20511387

IUPACS-methyl 2-tetradecyloxirane-2-carbothioate
SMILESCCCCCCCCCCCCCCC1(C(=O)SC)CO1
InChIInChI=1S/C18H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-20-18)17(19)21-2/h3-16H2,1-2H3
InChIKeyDLEBZOWCCGIWRZ-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.74
Rot. Bonds14

About S-methyl 2-tetradecyloxirane-2-carbothioate

S-methyl 2-tetradecyloxirane-2-carbothioate (PubChem CID 20511387) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is S-methyl 2-tetradecyloxirane-2-carbothioate.

Molecular Properties

Compound NameS-methyl 2-tetradecyloxirane-2-carbothioate
PubChem CID20511387
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC NameS-methyl 2-tetradecyloxirane-2-carbothioate
SMILESCCCCCCCCCCCCCCC1(C(=O)SC)CO1
InChIInChI=1S/C18H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-20-18)17(19)21-2/h3-16H2,1-2H3
InChIKeyDLEBZOWCCGIWRZ-UHFFFAOYSA-N
XLogP5.74
TPSA29.60 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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-hexyloxirane-2-carboxylate
CID 18406129
methyl 2-butyloxirane-2-carboxylate
CID 18471262
2-hexadecyl-2-tetradecyloxirane
CID 71421731
methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
CID 19956456
2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide
CID 20511400
2-methyl-2-nonadecyloxirane
CID 87754306
2-icosyl-2-methyloxirane
CID 87753382
2-hexadecyl-2-methyloxirane
CID 87444144
1-(1-octylcyclopropyl)ethanone
CID 22042371
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
2-methyl-2-nonadecyloxirane;phosphoric acid
CID 87754305

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-tetradecyloxirane-2-carbothioate?
The IUPAC name of S-methyl 2-tetradecyloxirane-2-carbothioate (CID 20511387) is S-methyl 2-tetradecyloxirane-2-carbothioate.
What is the SMILES notation for S-methyl 2-tetradecyloxirane-2-carbothioate?
The canonical SMILES for S-methyl 2-tetradecyloxirane-2-carbothioate is CCCCCCCCCCCCCCC1(C(=O)SC)CO1.
What is the InChIKey of S-methyl 2-tetradecyloxirane-2-carbothioate?
The InChIKey is DLEBZOWCCGIWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-20-18)17(19)21-2/h3-16H2,1-2H3.
What are the key properties of S-methyl 2-tetradecyloxirane-2-carbothioate?
S-methyl 2-tetradecyloxirane-2-carbothioate 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 S-methyl 2-tetradecyloxirane-2-carbothioate is sourced from PubChem (CID 20511387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).