(E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine

C17H19NS — CID 45138562

IUPAC(E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1cccc(SCCc2ccccc2)c1
InChIInChI=1S/C17H19NS/c18-12-5-9-16-8-4-10-17(14-16)19-13-11-15-6-2-1-3-7-15/h1-10,14H,11-13,18H2/b9-5+
InChIKeyHGBSDRCMJMHEJR-WEVVVXLNSA-N
MW269.41 g/mol
LogP3.99
Rot. Bonds6

About (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine

(E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine (PubChem CID 45138562) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine
PubChem CID45138562
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name(E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1cccc(SCCc2ccccc2)c1
InChIInChI=1S/C17H19NS/c18-12-5-9-16-8-4-10-17(14-16)19-13-11-15-6-2-1-3-7-15/h1-10,14H,11-13,18H2/b9-5+
InChIKeyHGBSDRCMJMHEJR-WEVVVXLNSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine (CID 45138562) is (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine is NC/C=C/c1cccc(SCCc2ccccc2)c1.
What is the InChIKey of (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine?
The InChIKey is HGBSDRCMJMHEJR-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H19NS/c18-12-5-9-16-8-4-10-17(14-16)19-13-11-15-6-2-1-3-7-15/h1-10,14H,11-13,18H2/b9-5+.
What are the key properties of (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine?
(E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine has a molecular weight of 269.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-phenylethylsulfanyl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 45138562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).