3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate

C20H34O4S2 — CID 90179401

IUPAC3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCOC(=O)C1CC2(C)SC2CC1C(=O)OCC(CC)CCC(C)(C)S
InChIInChI=1S/C20H34O4S2/c1-6-13(8-9-19(3,4)25)12-24-17(21)14-10-16-20(5,26-16)11-15(14)18(22)23-7-2/h13-16,25H,6-12H2,1-5H3
InChIKeySNTAEQZWWLJPSJ-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.51
Rot. Bonds9

About 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate

3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 90179401) has the molecular formula C20H34O4S2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID90179401
Molecular FormulaC20H34O4S2
Molecular Weight402.62 g/mol
Exact Mass402.19
IUPAC Name3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCOC(=O)C1CC2(C)SC2CC1C(=O)OCC(CC)CCC(C)(C)S
InChIInChI=1S/C20H34O4S2/c1-6-13(8-9-19(3,4)25)12-24-17(21)14-10-16-20(5,26-16)11-15(14)18(22)23-7-2/h13-16,25H,6-12H2,1-5H3
InChIKeySNTAEQZWWLJPSJ-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
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ethyl 2-amino-2-methylcyclopropane-1-carboxylate
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ethyl 2-aminocyclopropane-1-carboxylate
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2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
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CID 102420535
ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 69033278
3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 89144209
2-ethylhexyl 4-(methylamino)oxolane-3-carboxylate
CID 66265491
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CID 12547530

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 90179401) is 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate is CCOC(=O)C1CC2(C)SC2CC1C(=O)OCC(CC)CCC(C)(C)S.
What is the InChIKey of 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is SNTAEQZWWLJPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S2/c1-6-13(8-9-19(3,4)25)12-24-17(21)14-10-16-20(5,26-16)11-15(14)18(22)23-7-2/h13-16,25H,6-12H2,1-5H3.
What are the key properties of 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate?
3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 402.62 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 90179401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).