(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine

C15H21NO2S — CID 117448497

IUPAC(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)ccc1OC1CCCSC1
InChIInChI=1S/C15H21NO2S/c1-17-15-10-12(4-2-8-16)6-7-14(15)18-13-5-3-9-19-11-13/h2,4,6-7,10,13H,3,5,8-9,11,16H2,1H3/b4-2+
InChIKeyDKHWSUQSQJGXKU-DUXPYHPUSA-N
MW279.41 g/mol
LogP2.94
Rot. Bonds5

About (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine

(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine (PubChem CID 117448497) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine
PubChem CID117448497
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)ccc1OC1CCCSC1
InChIInChI=1S/C15H21NO2S/c1-17-15-10-12(4-2-8-16)6-7-14(15)18-13-5-3-9-19-11-13/h2,4,6-7,10,13H,3,5,8-9,11,16H2,1H3/b4-2+
InChIKeyDKHWSUQSQJGXKU-DUXPYHPUSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-4-(thian-3-yloxy)phenyl]propan-1-amine
CID 117451976
3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
CID 117450418
(E)-3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]prop-2-en-1-amine
CID 117342269
O-[[4-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426919
(E)-3-(3-chloro-4-cyclopentyloxyphenyl)prop-2-en-1-amine
CID 117382839
O-[[3-methoxy-4-(thiolan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117391644
2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine
CID 117451953
(E)-3-[2-methoxy-3-(thiolan-3-yloxy)phenyl]prop-2-en-1-amine
CID 117418040
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
O-[2-[4-methoxy-3-(thian-3-yloxy)phenyl]ethyl]hydroxylamine
CID 117455774
2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]propan-1-amine
CID 117422309
4-[3-methoxy-4-(thian-3-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117491639

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine (CID 117448497) is (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine is COc1cc(/C=C/CN)ccc1OC1CCCSC1.
What is the InChIKey of (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine?
The InChIKey is DKHWSUQSQJGXKU-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-17-15-10-12(4-2-8-16)6-7-14(15)18-13-5-3-9-19-11-13/h2,4,6-7,10,13H,3,5,8-9,11,16H2,1H3/b4-2+.
What are the key properties of (E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine?
(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine has a molecular weight of 279.41 g/mol, XLogP of 2.94, 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-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 117448497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).