(E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine

C14H19NO2S — CID 117418040

IUPAC(E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine
SMILESCOc1c(/C=C/CN)cccc1OC1CCSC1
InChIInChI=1S/C14H19NO2S/c1-16-14-11(5-3-8-15)4-2-6-13(14)17-12-7-9-18-10-12/h2-6,12H,7-10,15H2,1H3/b5-3+
InChIKeyWNHLXURSIDHYMN-HWKANZROSA-N
MW265.38 g/mol
LogP2.55
Rot. Bonds5

About (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine

(E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine (PubChem CID 117418040) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine
PubChem CID117418040
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine
SMILESCOc1c(/C=C/CN)cccc1OC1CCSC1
InChIInChI=1S/C14H19NO2S/c1-16-14-11(5-3-8-15)4-2-6-13(14)17-12-7-9-18-10-12/h2-6,12H,7-10,15H2,1H3/b5-3+
InChIKeyWNHLXURSIDHYMN-HWKANZROSA-N
XLogP2.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine
CID 117381934
(E)-3-(2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117338371
(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine
CID 117448497
2-[[2-methoxy-3-(thiolan-3-yloxy)phenyl]methyl]piperidine
CID 117492500
O-[[2-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426921
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
(E)-3-[2-(oxan-4-yloxy)phenyl]prop-2-en-1-amine
CID 117338379
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117448431

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine (CID 117418040) is (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine is COc1c(/C=C/CN)cccc1OC1CCSC1.
What is the InChIKey of (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine?
The InChIKey is WNHLXURSIDHYMN-HWKANZROSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-16-14-11(5-3-8-15)4-2-6-13(14)17-12-7-9-18-10-12/h2-6,12H,7-10,15H2,1H3/b5-3+.
What are the key properties of (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine?
(E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine has a molecular weight of 265.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 117418040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).