2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate

C24H37NO4S — CID 86613823

IUPAC2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1cccc(C2(C=NOC)CCOCC2)c1
InChIInChI=1S/C24H37NO4S/c1-4-6-8-20(5-2)18-29-23(26)11-16-30-22-10-7-9-21(17-22)24(19-25-27-3)12-14-28-15-13-24/h7,9-10,17,19-20H,4-6,8,11-16,18H2,1-3H3
InChIKeyGNDKWNORJVLLGZ-UHFFFAOYSA-N
MW435.63 g/mol
LogP5.61
Rot. Bonds13

About 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate

2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate (PubChem CID 86613823) has the molecular formula C24H37NO4S and a molecular weight of 435.63 g/mol. Its IUPAC name is 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate
PubChem CID86613823
Molecular FormulaC24H37NO4S
Molecular Weight435.63 g/mol
Exact Mass435.24
IUPAC Name2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1cccc(C2(C=NOC)CCOCC2)c1
InChIInChI=1S/C24H37NO4S/c1-4-6-8-20(5-2)18-29-23(26)11-16-30-22-10-7-9-21(17-22)24(19-25-27-3)12-14-28-15-13-24/h7,9-10,17,19-20H,4-6,8,11-16,18H2,1-3H3
InChIKeyGNDKWNORJVLLGZ-UHFFFAOYSA-N
XLogP5.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
CID 59581008
2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
CID 168832102
2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate
CID 142401762
2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
CID 138618914

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate (CID 86613823) is 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1cccc(C2(C=NOC)CCOCC2)c1.
What is the InChIKey of 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate?
The InChIKey is GNDKWNORJVLLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4S/c1-4-6-8-20(5-2)18-29-23(26)11-16-30-22-10-7-9-21(17-22)24(19-25-27-3)12-14-28-15-13-24/h7,9-10,17,19-20H,4-6,8,11-16,18H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate?
2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate has a molecular weight of 435.63 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 86613823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).