4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane

C23H35NO2S — CID 142013543

IUPAC4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane
SMILESC=C(/C=C(\SC)c1ccc(O)cc1)c1ccc(ON)cc1.CC.CC.CC
InChIInChI=1S/C17H17NO2S.3C2H6/c1-12(13-5-9-16(20-18)10-6-13)11-17(21-2)14-3-7-15(19)8-4-14;3*1-2/h3-11,19H,1,18H2,2H3;3*1-2H3/b17-11-;;;
InChIKeyJKFJBRSUEHVLCH-UMCYPVTFSA-N
MW389.61 g/mol
LogP7.14
Rot. Bonds5

About 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane

4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane (PubChem CID 142013543) has the molecular formula C23H35NO2S and a molecular weight of 389.61 g/mol. Its IUPAC name is 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane.

Molecular Properties

Compound Name4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane
PubChem CID142013543
Molecular FormulaC23H35NO2S
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC Name4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane
SMILESC=C(/C=C(\SC)c1ccc(O)cc1)c1ccc(ON)cc1.CC.CC.CC
InChIInChI=1S/C17H17NO2S.3C2H6/c1-12(13-5-9-16(20-18)10-6-13)11-17(21-2)14-3-7-15(19)8-4-14;3*1-2/h3-11,19H,1,18H2,2H3;3*1-2H3/b17-11-;;;
InChIKeyJKFJBRSUEHVLCH-UMCYPVTFSA-N
XLogP7.14
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane?
The IUPAC name of 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane (CID 142013543) is 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane.
What is the SMILES notation for 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane?
The canonical SMILES for 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane is C=C(/C=C(\SC)c1ccc(O)cc1)c1ccc(ON)cc1.CC.CC.CC.
What is the InChIKey of 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane?
The InChIKey is JKFJBRSUEHVLCH-UMCYPVTFSA-N. The full InChI is InChI=1S/C17H17NO2S.3C2H6/c1-12(13-5-9-16(20-18)10-6-13)11-17(21-2)14-3-7-15(19)8-4-14;3*1-2/h3-11,19H,1,18H2,2H3;3*1-2H3/b17-11-;;;.
What are the key properties of 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane?
4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane has a molecular weight of 389.61 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-3-(4-aminooxyphenyl)-1-methylsulfanylbuta-1,3-dienyl]phenol;ethane is sourced from PubChem (CID 142013543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).