2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate

C16H26O3S — CID 171650418

IUPAC2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate
SMILESCCCCCCC(CCS)COC(=O)c1ccc(C)o1
InChIInChI=1S/C16H26O3S/c1-3-4-5-6-7-14(10-11-20)12-18-16(17)15-9-8-13(2)19-15/h8-9,14,20H,3-7,10-12H2,1-2H3
InChIKeyWIVHXTWROCTGBE-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.65
Rot. Bonds10

About 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate

2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate (PubChem CID 171650418) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate
PubChem CID171650418
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate
SMILESCCCCCCC(CCS)COC(=O)c1ccc(C)o1
InChIInChI=1S/C16H26O3S/c1-3-4-5-6-7-14(10-11-20)12-18-16(17)15-9-8-13(2)19-15/h8-9,14,20H,3-7,10-12H2,1-2H3
InChIKeyWIVHXTWROCTGBE-UHFFFAOYSA-N
XLogP4.65
TPSA39.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-butylnonyl 5-methylfuran-2-carboxylate
CID 169048234
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
2-decyltetradecyl 2-(4-methylphenyl)acetate
CID 129279313
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
[4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium
CID 57162347

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate?
The IUPAC name of 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate (CID 171650418) is 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate.
What is the SMILES notation for 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate?
The canonical SMILES for 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate is CCCCCCC(CCS)COC(=O)c1ccc(C)o1.
What is the InChIKey of 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate?
The InChIKey is WIVHXTWROCTGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-3-4-5-6-7-14(10-11-20)12-18-16(17)15-9-8-13(2)19-15/h8-9,14,20H,3-7,10-12H2,1-2H3.
What are the key properties of 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate?
2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate has a molecular weight of 298.45 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate is sourced from PubChem (CID 171650418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).