1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine

C12H17NS — CID 64662516

IUPAC1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cccc(SCC2CC2)c1
InChIInChI=1S/C12H17NS/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10/h2-4,7,9-10H,5-6,8,13H2,1H3
InChIKeyLJQVWGJRSUVVCF-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.21
Rot. Bonds4

About 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine

1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine (PubChem CID 64662516) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
PubChem CID64662516
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cccc(SCC2CC2)c1
InChIInChI=1S/C12H17NS/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10/h2-4,7,9-10H,5-6,8,13H2,1H3
InChIKeyLJQVWGJRSUVVCF-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine (CID 64662516) is 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine is CC(N)c1cccc(SCC2CC2)c1.
What is the InChIKey of 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine?
The InChIKey is LJQVWGJRSUVVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10/h2-4,7,9-10H,5-6,8,13H2,1H3.
What are the key properties of 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine?
1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine has a molecular weight of 207.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 64662516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).