3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol

C18H15NO3S — CID 135433914

IUPAC3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol
SMILESCc1c(-c2cccc(O)c2)sc(/C=N/O)c1-c1ccc(O)cc1
InChIInChI=1S/C18H15NO3S/c1-11-17(12-5-7-14(20)8-6-12)16(10-19-22)23-18(11)13-3-2-4-15(21)9-13/h2-10,20-22H,1H3/b19-10+
InChIKeyIOUBBHCGAGTNKA-VXLYETTFSA-N
MW325.39 g/mol
LogP4.61
Rot. Bonds3

About 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol

3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol (PubChem CID 135433914) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol.

Molecular Properties

Compound Name3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol
PubChem CID135433914
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol
SMILESCc1c(-c2cccc(O)c2)sc(/C=N/O)c1-c1ccc(O)cc1
InChIInChI=1S/C18H15NO3S/c1-11-17(12-5-7-14(20)8-6-12)16(10-19-22)23-18(11)13-3-2-4-15(21)9-13/h2-10,20-22H,1H3/b19-10+
InChIKeyIOUBBHCGAGTNKA-VXLYETTFSA-N
XLogP4.61
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol?
The IUPAC name of 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol (CID 135433914) is 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol.
What is the SMILES notation for 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol?
The canonical SMILES for 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol is Cc1c(-c2cccc(O)c2)sc(/C=N/O)c1-c1ccc(O)cc1.
What is the InChIKey of 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol?
The InChIKey is IOUBBHCGAGTNKA-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11-17(12-5-7-14(20)8-6-12)16(10-19-22)23-18(11)13-3-2-4-15(21)9-13/h2-10,20-22H,1H3/b19-10+.
What are the key properties of 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol?
3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol has a molecular weight of 325.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol is sourced from PubChem (CID 135433914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).