(E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol

C9H12ClNO2S — CID 175616183

IUPAC(E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol
SMILESCON(C)C(O)/C=C/c1cc(Cl)cs1
InChIInChI=1S/C9H12ClNO2S/c1-11(13-2)9(12)4-3-8-5-7(10)6-14-8/h3-6,9,12H,1-2H3/b4-3+
InChIKeyAEIYCWAEMMAMGR-ONEGZZNKSA-N
MW233.72 g/mol
LogP2.23
Rot. Bonds4

About (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol

(E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol (PubChem CID 175616183) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol
PubChem CID175616183
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name(E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol
SMILESCON(C)C(O)/C=C/c1cc(Cl)cs1
InChIInChI=1S/C9H12ClNO2S/c1-11(13-2)9(12)4-3-8-5-7(10)6-14-8/h3-6,9,12H,1-2H3/b4-3+
InChIKeyAEIYCWAEMMAMGR-ONEGZZNKSA-N
XLogP2.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol?
The IUPAC name of (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol (CID 175616183) is (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol?
The canonical SMILES for (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol is CON(C)C(O)/C=C/c1cc(Cl)cs1.
What is the InChIKey of (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol?
The InChIKey is AEIYCWAEMMAMGR-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-11(13-2)9(12)4-3-8-5-7(10)6-14-8/h3-6,9,12H,1-2H3/b4-3+.
What are the key properties of (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol?
(E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol has a molecular weight of 233.72 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorothiophen-2-yl)-1-[methoxy(methyl)amino]prop-2-en-1-ol is sourced from PubChem (CID 175616183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).