[(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate

C18H24Cl3NO2S — CID 154723300

IUPAC[(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](CC)/C(=C\CCCC)[S@@](=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H24Cl3NO2S/c1-4-6-7-8-16(15(5-2)24-17(22)18(19,20)21)25(23)14-11-9-13(3)10-12-14/h8-12,15,22H,4-7H2,1-3H3/b16-8+,22-17+/t15-,25-/m0/s1
InChIKeyGEADCZSYPTVGQO-OZRFALJTSA-N
MW424.82 g/mol
LogP6.32
Rot. Bonds8

About [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate

[(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 154723300) has the molecular formula C18H24Cl3NO2S and a molecular weight of 424.82 g/mol. Its IUPAC name is [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate
PubChem CID154723300
Molecular FormulaC18H24Cl3NO2S
Molecular Weight424.82 g/mol
Exact Mass423.06
IUPAC Name[(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](CC)/C(=C\CCCC)[S@@](=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H24Cl3NO2S/c1-4-6-7-8-16(15(5-2)24-17(22)18(19,20)21)25(23)14-11-9-13(3)10-12-14/h8-12,15,22H,4-7H2,1-3H3/b16-8+,22-17+/t15-,25-/m0/s1
InChIKeyGEADCZSYPTVGQO-OZRFALJTSA-N
XLogP6.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.82
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
CID 177431427
tributyl-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enyl]stannane
CID 10577652
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298
[(Z)-1-(4-methylphenyl)sulfinylhept-1-enyl]-triphenylstannane
CID 177405788
hept-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102380856
(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-ol
CID 134884601
(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol
CID 177438226

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate (CID 154723300) is [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H](CC)/C(=C\CCCC)[S@@](=O)c1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is GEADCZSYPTVGQO-OZRFALJTSA-N. The full InChI is InChI=1S/C18H24Cl3NO2S/c1-4-6-7-8-16(15(5-2)24-17(22)18(19,20)21)25(23)14-11-9-13(3)10-12-14/h8-12,15,22H,4-7H2,1-3H3/b16-8+,22-17+/t15-,25-/m0/s1.
What are the key properties of [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate?
[(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 424.82 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 154723300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).