[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate

C19H30Cl3NO3S — CID 10950588

IUPAC[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate
SMILESCCCCCC1(CCCCC)O[C@H]2[C@H](C=C[C@H]2O/C(=N/SC)C(Cl)(Cl)Cl)O1
InChIInChI=1S/C19H30Cl3NO3S/c1-4-6-8-12-18(13-9-7-5-2)25-15-11-10-14(16(15)26-18)24-17(23-27-3)19(20,21)22/h10-11,14-16H,4-9,12-13H2,1-3H3/b23-17+/t14-,15+,16-/m1/s1
InChIKeyLMFKHZYCQKZERY-RCPOULGRSA-N
MW458.88 g/mol
LogP6.63
Rot. Bonds10

About [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate

[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate (PubChem CID 10950588) has the molecular formula C19H30Cl3NO3S and a molecular weight of 458.88 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate
PubChem CID10950588
Molecular FormulaC19H30Cl3NO3S
Molecular Weight458.88 g/mol
Exact Mass457.10
IUPAC Name[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate
SMILESCCCCCC1(CCCCC)O[C@H]2[C@H](C=C[C@H]2O/C(=N/SC)C(Cl)(Cl)Cl)O1
InChIInChI=1S/C19H30Cl3NO3S/c1-4-6-8-12-18(13-9-7-5-2)25-15-11-10-14(16(15)26-18)24-17(23-27-3)19(20,21)22/h10-11,14-16H,4-9,12-13H2,1-3H3/b23-17+/t14-,15+,16-/m1/s1
InChIKeyLMFKHZYCQKZERY-RCPOULGRSA-N
XLogP6.63
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.88
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate with MolForge

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Related Compounds

[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 10982538
[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 71814733

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate?
The IUPAC name of [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate (CID 10950588) is [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate.
What is the SMILES notation for [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate?
The canonical SMILES for [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate is CCCCCC1(CCCCC)O[C@H]2[C@H](C=C[C@H]2O/C(=N/SC)C(Cl)(Cl)Cl)O1.
What is the InChIKey of [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate?
The InChIKey is LMFKHZYCQKZERY-RCPOULGRSA-N. The full InChI is InChI=1S/C19H30Cl3NO3S/c1-4-6-8-12-18(13-9-7-5-2)25-15-11-10-14(16(15)26-18)24-17(23-27-3)19(20,21)22/h10-11,14-16H,4-9,12-13H2,1-3H3/b23-17+/t14-,15+,16-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate?
[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate has a molecular weight of 458.88 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate is sourced from PubChem (CID 10950588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).