2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine

C15H23NS — CID 80626451

IUPAC2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine
SMILESCCc1ccc(CC(N)C2CCCCS2)cc1
InChIInChI=1S/C15H23NS/c1-2-12-6-8-13(9-7-12)11-14(16)15-5-3-4-10-17-15/h6-9,14-15H,2-5,10-11,16H2,1H3
InChIKeyPPPOOTZLKRHZTB-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.40
Rot. Bonds4

About 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine

2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine (PubChem CID 80626451) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine
PubChem CID80626451
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine
SMILESCCc1ccc(CC(N)C2CCCCS2)cc1
InChIInChI=1S/C15H23NS/c1-2-12-6-8-13(9-7-12)11-14(16)15-5-3-4-10-17-15/h6-9,14-15H,2-5,10-11,16H2,1H3
InChIKeyPPPOOTZLKRHZTB-UHFFFAOYSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine?
The IUPAC name of 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine (CID 80626451) is 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine.
What is the SMILES notation for 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine?
The canonical SMILES for 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine is CCc1ccc(CC(N)C2CCCCS2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine?
The InChIKey is PPPOOTZLKRHZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-2-12-6-8-13(9-7-12)11-14(16)15-5-3-4-10-17-15/h6-9,14-15H,2-5,10-11,16H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine?
2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine has a molecular weight of 249.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine is sourced from PubChem (CID 80626451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).