methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate

C15H14F3NO2S — CID 170147214

IUPACmethyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate
SMILESC=C(/C=C\CC(F)(F)F)c1ccc(/N=C/C(=O)OC)c(S)c1
InChIInChI=1S/C15H14F3NO2S/c1-10(4-3-7-15(16,17)18)11-5-6-12(13(22)8-11)19-9-14(20)21-2/h3-6,8-9,22H,1,7H2,2H3/b4-3-,19-9+
InChIKeySSEGWOHSFAGIGA-IJYIPRFUSA-N
MW329.34 g/mol
LogP4.37
Rot. Bonds5

About methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate

methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate (PubChem CID 170147214) has the molecular formula C15H14F3NO2S and a molecular weight of 329.34 g/mol. Its IUPAC name is methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate
PubChem CID170147214
Molecular FormulaC15H14F3NO2S
Molecular Weight329.34 g/mol
Exact Mass329.07
IUPAC Namemethyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate
SMILESC=C(/C=C\CC(F)(F)F)c1ccc(/N=C/C(=O)OC)c(S)c1
InChIInChI=1S/C15H14F3NO2S/c1-10(4-3-7-15(16,17)18)11-5-6-12(13(22)8-11)19-9-14(20)21-2/h3-6,8-9,22H,1,7H2,2H3/b4-3-,19-9+
InChIKeySSEGWOHSFAGIGA-IJYIPRFUSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate?
The IUPAC name of methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate (CID 170147214) is methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate.
What is the SMILES notation for methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate?
The canonical SMILES for methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate is C=C(/C=C\CC(F)(F)F)c1ccc(/N=C/C(=O)OC)c(S)c1.
What is the InChIKey of methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate?
The InChIKey is SSEGWOHSFAGIGA-IJYIPRFUSA-N. The full InChI is InChI=1S/C15H14F3NO2S/c1-10(4-3-7-15(16,17)18)11-5-6-12(13(22)8-11)19-9-14(20)21-2/h3-6,8-9,22H,1,7H2,2H3/b4-3-,19-9+.
What are the key properties of methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate?
methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate has a molecular weight of 329.34 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate is sourced from PubChem (CID 170147214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).