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

C13H17NO2S — CID 117381934

IUPAC(E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine
SMILESCOc1cccc(/C=C/CN)c1OC1CSC1
InChIInChI=1S/C13H17NO2S/c1-15-12-6-2-4-10(5-3-7-14)13(12)16-11-8-17-9-11/h2-6,11H,7-9,14H2,1H3/b5-3+
InChIKeyWSXXPHRNQMIWDO-HWKANZROSA-N
MW251.35 g/mol
LogP2.16
Rot. Bonds5

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

(E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine (PubChem CID 117381934) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine
PubChem CID117381934
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine
SMILESCOc1cccc(/C=C/CN)c1OC1CSC1
InChIInChI=1S/C13H17NO2S/c1-15-12-6-2-4-10(5-3-7-14)13(12)16-11-8-17-9-11/h2-6,11H,7-9,14H2,1H3/b5-3+
InChIKeyWSXXPHRNQMIWDO-HWKANZROSA-N
XLogP2.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117338371
(E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine
CID 117418040
[1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclobutyl]methanamine
CID 117448428
1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopropan-1-amine
CID 115005159
(E)-3-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117423212
(E)-3-(2,3-dimethoxyphenyl)prop-2-en-1-ol
CID 67913122
3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456447
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819
(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine
CID 117448497
(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746
1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493403
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine (CID 117381934) is (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine is COc1cccc(/C=C/CN)c1OC1CSC1.
What is the InChIKey of (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine?
The InChIKey is WSXXPHRNQMIWDO-HWKANZROSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-15-12-6-2-4-10(5-3-7-14)13(12)16-11-8-17-9-11/h2-6,11H,7-9,14H2,1H3/b5-3+.
What are the key properties of (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine?
(E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine has a molecular weight of 251.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 117381934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).